Mrv0541 02231220492D          

 29 31  0  0  1  0            999 V2000
   16.9509  -11.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509   -6.8714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7315   -6.6202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9509   -7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2130   -7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7315   -7.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364   -6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9878   -5.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2364   -8.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509   -6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220   -6.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220   -7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7951   -5.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4368   -5.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364   -8.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0515   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8587   -4.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220   -9.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1150   -3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220  -10.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364  -10.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5640   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9223   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8073  -10.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2364  -11.4091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8073  -11.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220  -11.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0929  -10.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0382   -8.5168    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 10  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  9  1  0  0  0  0
  5  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
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 15 18  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  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>
BMDB0006719

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CCC2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C

> <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/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26?,27-/m1/s1

> <INCHI_KEY>
QYSXJUFSXHHAJI-YYJGPZIQSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.53937104020938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3E)-3-{2-[(1R,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
7.125460754666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384341369959035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
123.22449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trans-vitamin D3

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006719

> <GENERIC_NAME>
5,6-trans-Vitamin D3

> <SYNONYMS>
3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-Cyclohexanol; 5,6-trans-Cholecalciferol; 5,6-trans-Vitamin D3; trans-Vitamin D3

$$$$