Mrv0541 02231220412D          

 31 34  0  0  1  0            999 V2000
   13.2979   -9.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7472   -6.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7472   -7.6921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5277   -6.6158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3183   -7.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0327   -6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5277   -7.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0327   -8.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0092   -7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5675   -8.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3183   -6.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7841   -5.8317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7472   -6.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5608   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8028   -7.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459   -8.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -7.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5913   -5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3051   -9.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7891   -9.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0209   -8.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2332   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0139   -8.9756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8477   -4.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6550   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9112   -3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3603   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7184   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8171   -8.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1798   -6.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3123   -8.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  6  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  6  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  1  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 22  1  6  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 18 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006505

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@]3([H])CC[C@]12C)[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/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1

> <INCHI_KEY>
UCTLRSWJYQTBFZ-XMVWLVNMSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.925206486825644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
6.707309549333335

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.46649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lumisterol 3

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006505

> <GENERIC_NAME>
Lumisterol 3

> <SYNONYMS>
(3b,9b,10a)-Cholesta-5,7-dien-3-ol; 9b,10a-Cholesta-5,7-dien-3b-ol; 9beta,10alpha-Cholesta-5,7-dien-3beta-ol

$$$$