Mrv0541 02241212372D          

 30 33  0  0  0  0            999 V2000
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   -4.0256   -1.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256   -1.8346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3111   -2.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5967   -1.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9756    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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  5 29  1  6  0  0  0
  4 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026474

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=C(CC[C@]4(C)C(CCC34)[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22?,23+,24?,26+,27-,28+/m1/s1

> <INCHI_KEY>
SCEZIHJVTBQOLS-LVELUJLUSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.75352935841173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
7.434204032333334

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607071678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0679005686684793

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.82149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4alpha-Methylzymostenol

$$$$