Mrv0541 02231219192D          

 30 33  0  0  1  0            999 V2000
   14.6941  -11.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6941  -12.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4085  -12.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230  -12.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230  -11.2557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4085  -10.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8374  -12.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5519  -12.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5519  -11.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8374  -10.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2664  -10.8431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2664  -10.0181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5519   -9.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8374  -10.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511  -11.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5361  -10.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511   -9.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9795  -12.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3527   -9.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3061   -8.9785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1230  -10.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3527  -11.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7540   -8.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1130   -8.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3679   -8.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1750   -7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4299   -7.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2369   -6.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8778   -6.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8275   -9.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
 12 19  1  1  0  0  0
 17 20  1  1  0  0  0
  5 21  1  1  0  0  0
 11 22  1  6  0  0  0
 20 23  1  6  0  0  0
 24 20  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 17 30  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002027

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
VUKORTMHZDZZFR-BXAZICILSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.1424205903791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),7-dien-5-ol

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
6.663651724666668

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.27040487190894

> <JCHEM_PKA_STRONGEST_BASIC>
-1.368324909027029

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.19989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-dehydrocholesterol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002027

> <GENERIC_NAME>
8-Dehydrocholesterol

> <SYNONYMS>
3b-Cholesta-5,8-dien-3-ol; 8-Dehydrocholesterol

$$$$