Mrv0541 05061305162D          

 52 56  0  0  0  0            999 V2000
    7.8023   -2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -4.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0845   -3.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222   -3.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -3.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -4.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -5.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288   -5.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -5.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168   -3.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -3.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471   -3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542   -4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0489   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667   -0.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364   -5.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -6.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -3.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061   -5.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9736   -5.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -3.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 20 19  1  0  0  0  0
 27  2  2  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 28  3  1  0  0  0  0
 28 13  1  0  0  0  0
 28 25  1  0  0  0  0
 29  4  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  5  1  0  0  0  0
 30 22  2  0  0  0  0
 31  6  1  0  0  0  0
 31 23  2  0  0  0  0
 32  7  1  0  0  0  0
 33 14  1  0  0  0  0
 33 21  1  0  0  0  0
 34 15  1  0  0  0  0
 34 32  2  0  0  0  0
 35 22  1  0  0  0  0
 35 32  1  0  0  0  0
 36  9  1  0  0  0  0
 36 30  1  0  0  0  0
 37 23  1  0  0  0  0
 37 34  1  0  0  0  0
 38 12  1  0  0  0  0
 39 31  1  0  0  0  0
 40  8  1  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 41 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 19  1  0  0  0  0
 42 24  1  0  0  0  0
 43 20  1  0  0  0  0
 43 40  1  0  0  0  0
 44 25  1  0  0  0  0
 45 36  1  0  0  0  0
 46 38  2  0  0  0  0
 47 39  2  0  0  0  0
 48 40  1  0  0  0  0
 49 26  1  0  0  0  0
 49 42  1  0  0  0  0
 50 37  1  0  0  0  0
 50 39  1  0  0  0  0
 51 33  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 52 43  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024497

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(O)C(\C)=C\C1C(C)=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1)C1OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+

> <INCHI_KEY>
RDTLSGRUBWUGCJ-JBASAIQMSA-N

> <FORMULA>
C43H67NO8

> <MOLECULAR_WEIGHT>
725.994

> <EXACT_MASS>
725.486668125

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
83.84438690287016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5⁷.2⁵]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
7.258697355000001

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.466079345627023

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.131793789176093

> <JCHEM_PKA_STRONGEST_BASIC>
10.028039842116524

> <JCHEM_POLAR_SURFACE_AREA>
137.54

> <JCHEM_REFRACTIVITY>
205.60520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(4-amino-3-methylbutyl)-3-[(1E)-3-hydroxy-2-methylpent-1-en-1-yl]-4-[5-({12-hydroxy-3,12-dimethyl-1,6,8-trioxadispiro[4.1.5⁷.2⁵]tetradecan-9-yl}methyl)hex-5-enoyl]-2-methylcyclohex-1-en-1-yl]-3-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Spirolide E

> <CAS>
183159-71-9

$$$$