Mrv0541 02231220402D          

 29 31  0  0  1  0            999 V2000
   14.2191  -12.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0768  -12.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8574  -12.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0768  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3389  -13.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8574  -14.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -12.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1138  -11.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0768  -12.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -12.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9210  -11.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -13.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5628  -11.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1773  -11.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9845  -10.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6479  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2407  -10.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0480   -9.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6898   -9.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -15.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -13.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5045  -15.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5045  -14.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2191  -16.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0613  -14.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  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  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  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
 29  4  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006500

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CCC2([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-QEYGBBHESA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.048247762622516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006500

> <GENERIC_NAME>
Previtamin D3

> <SYNONYMS>
(3beta,6Z)-9,10-Secocholesta-5(10),6,8-trien-3-ol; (6Z)-(3S)-9,10-seco-5(10),6,8-cholestatrien-3-ol; Previtamin D(3); previtamin D_3 / precholecalciferol / (6Z)-tacalciol

$$$$