Mrv0541 05061307012D          

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    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -1.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731    1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027489

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CO)=C\CCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-20(19-31)9-8-15-30(7,33)22-12-17-28(5)21(22)10-11-24-27(4)16-14-25(32)26(2,3)23(27)13-18-29(24,28)6/h9,21-24,31,33H,8,10-19H2,1-7H3/b20-9-

> <INCHI_KEY>
YYUILYGGEOINGF-UKWGHVSLSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.8148515733468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
6.123459151

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.96237914651593

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64381444176034

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39746249321306293

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
136.59579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5Z)-2,7-dihydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(20S,24E)-20,26-Dihydroxy-24-dammaren-3-one

> <CAS>
99891-80-2

$$$$