Mrv0541 02241211172D          

 27 30  0  0  0  0            999 V2000
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   -3.2480   -1.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5775   -0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5340    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9662    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031256

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)\C=C\C(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-7,16-18,21-24H,8-15H2,1-5H3/b7-6+

> <INCHI_KEY>
FFRFYWBYDZTBDQ-VOTSOKGWSA-N

> <FORMULA>
C26H40O

> <MOLECULAR_WEIGHT>
368.5952

> <EXACT_MASS>
368.307915902

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
46.32902573805205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-[(3E)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
6.873644656999998

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087824195598667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8174402351669805

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
116.08069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-[(3E)-5-methylhex-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-26,27-Dinorergosta-4,22-dien-3-one

$$$$