Mrv1652306031606042D          

 54 59  0  0  1  0            999 V2000
    1.0191   -3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    2.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0545   -3.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    3.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313    2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9697    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553   -2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6478    2.8880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6494    3.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    2.0893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    3.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4825   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    4.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    4.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414   -3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    4.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    3.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 20  2  1  0  0  0  0
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 22  4  1  0  0  0  0
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 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  2  0  0  0  0
 25 12  1  0  0  0  0
 25 21  2  0  0  0  0
 26 10  2  0  0  0  0
 27 13  2  0  0  0  0
 28 16  2  0  0  0  0
 28 21  1  0  0  0  0
 29 17  1  0  0  0  0
 29 20  2  0  0  0  0
 30 19  2  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 23  2  0  0  0  0
 32 18  2  0  0  0  0
 32 24  1  0  0  0  0
 33 18  1  0  0  0  0
 33 25  1  0  0  0  0
 34 17  2  0  0  0  0
 34 27  1  0  0  0  0
 35 19  1  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 38 26  1  0  0  0  0
 39 26  1  0  0  0  0
 38 40  1  6  0  0  0
 41  5  1  1  0  0  0
 41 27  1  0  0  0  0
 41 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 29  1  0  0  0  0
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 43 33  2  0  0  0  0
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 45 34  1  0  0  0  0
 45 35  2  0  0  0  0
 46 36  2  0  0  0  0
 47 36  1  0  0  0  0
 48 37  2  0  0  0  0
 49 39  2  0  0  0  0
 50 40  2  0  0  0  0
 51  6  1  0  0  0  0
 51 37  1  0  0  0  0
 52  7  1  0  0  0  0
 52 39  1  0  0  0  0
 53  8  1  0  0  0  0
 53 40  1  0  0  0  0
 38 54  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM042663

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C(=O)OC)C(=CC=C2\C3=C\C4=C(C)C(C=C)=C(N4)\C=C4/N=C(/C=C5\N\C(=C/C(=N3)[C@]12C)C(C)=C5CCC(O)=O)C(CCC(=O)OC)=C4C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)24(11-14-36(46)47)32(44-30)18-33-25(12-15-37(48)51-6)21(3)28(43-33)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1

> <INCHI_KEY>
CABKTHJNHVBKCC-MXVXOLGGSA-N

> <FORMULA>
C41H42N4O8

> <MOLECULAR_WEIGHT>
718.807

> <EXACT_MASS>
718.300264328

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
81.33242439594858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(23S,24R)-14-ethenyl-9-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-5-yl]propanoic acid

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
5.951513087613939

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.596715167111405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.026714630552093

> <JCHEM_PKA_STRONGEST_BASIC>
4.983618185280334

> <JCHEM_POLAR_SURFACE_AREA>
173.55999999999997

> <JCHEM_REFRACTIVITY>
199.08480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(23S,24R)-14-ethenyl-9-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1^{3,6}.1^{8,11}.1^{13,16}.0^{19,24}]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[(23S,24R)-14-ethenyl-9-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶.0¹⁹,²⁴]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21-dodecaen-5-yl]propanoic acid

> <CAS>
142878-05-5

$$$$