Mrv0541 02241212322D          

 32 35  0  0  1  0            999 V2000
    2.6741    5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9596    4.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6741    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    5.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1030    5.4621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1030    3.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    5.0496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8175    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    6.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    6.2871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5319    5.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9608    5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    6.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    5.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    7.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9609    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    7.5246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6753    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    7.9371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1043    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043    6.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    4.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175    5.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    4.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  7 29  1  6  0  0  0
 10 30  1  1  0  0  0
 15 31  1  6  0  0  0
 13 22  1  1  0  0  0
 24 32  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM026076

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CC[C@@H](C)C(C)=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,19-20,22-26,29H,1,7-8,10-17H2,2-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
IBAFJAONJZIYIT-PODYLUTMSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.30310895321575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.052262316

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.94259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(24S)-24-Methyl-25-dehydrocholesterol

$$$$