Mrv0541 02231220432D          

 30 32  0  0  1  0            999 V2000
   16.9519  -11.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9519   -6.8722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7324   -6.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9519   -7.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2140   -7.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324   -7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -6.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9887   -5.8367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9519   -6.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230   -6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7960   -5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230   -7.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4378   -5.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0524   -4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374   -8.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8596   -4.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230   -9.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1159   -3.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230  -10.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -10.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5649   -3.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9232   -3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8084  -10.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2374  -11.4097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8084  -11.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5230  -11.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0939  -10.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3844   -6.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0217   -8.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  6  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006560

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])C(=CCC[C@]12C)\C=C\C1=C(C)CC[C@H](O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
YUGCAAVRZWBXEQ-FMCTZRJNSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.2299639128137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-3-[(E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.38

> <JCHEM_LOGP>
7.067527084333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3144263764392

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3490699029454927

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.29699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tachysterol3

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006560

> <GENERIC_NAME>
Tachysterol 3

> <SYNONYMS>
(3b,6E)-9,10-Secocholesta-5(10),6,8-trien-3-ol; (6E)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol; tachysterol_3

$$$$