Mrv1652306031609352D          

 50 53  0  0  0  0            999 V2000
   10.6920    1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2305   -0.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1954    6.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2504    3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7317    5.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6810    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    7.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6959    5.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764    7.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820    1.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8020    6.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0148    5.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8618    7.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0214    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115    6.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3079    2.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3257    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    5.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    0.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    5.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0635    7.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    3.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024    2.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248    4.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7549    2.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    4.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1869    7.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6641    5.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0804    6.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    5.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  4  0  0  0
 14 13  2  0  0  0  0
 16  1  1  0  0  0  0
 11 16  1  4  0  0  0
 17  2  1  0  0  0  0
 17 12  2  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  7  1  0  0  0  0
 23 15  2  0  0  0  0
 24 15  1  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 16  1  0  0  0  0
 29 19  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 21  2  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 27  2  0  0  0  0
 33 18  1  0  0  0  0
 33 20  1  0  0  0  0
 34 21  1  0  0  0  0
 34 28  2  0  0  0  0
 35 28  1  0  0  0  0
 36 17  1  0  0  0  0
 37  8  1  0  0  0  0
 37 35  1  0  0  0  0
 38 23  1  4  0  0  0
 38 36  2  0  0  0  0
 39 22  2  0  0  0  0
 40 24  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  1  0  0  0  0
 43 31  1  0  0  0  0
 44 32  1  0  0  0  0
 45 35  2  0  0  0  0
 46 36  1  0  0  0  0
 47  9  1  0  0  0  0
 47 25  1  0  0  0  0
 14 48  1  4  0  0  0
 48 37  1  0  0  0  0
 49 22  1  0  0  0  0
 49 33  1  0  0  0  0
 50 34  1  0  0  0  0
 50 37  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045693

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C=COC2(C)OC3=C(C2=O)C2=C(O)C=C(N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(O)=C2C(O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)

> <INCHI_KEY>
HJYYPODYNSCCOU-UHFFFAOYSA-N

> <FORMULA>
C37H47NO12

> <MOLECULAR_WEIGHT>
697.778

> <EXACT_MASS>
697.309825957

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.77449856157017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(29),2,4,9,19,21,23,25,27-nonaen-13-yl acetate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.439338005371386

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.160333961620205

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9030898782130556

> <JCHEM_PKA_STRONGEST_BASIC>
15.28093101729802

> <JCHEM_POLAR_SURFACE_AREA>
204.79999999999995

> <JCHEM_REFRACTIVITY>
188.5533000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1(29),2,4,9,19,21,23,25,27-nonaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
rifamycin

> <CAS>
6998-60-3

$$$$