Campestanol.mol
  Mrv0541 02231218342D          

 32 35  0  0  0  0            999 V2000
   -3.5425   -2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -1.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0299   -1.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8145   -1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -0.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0694    0.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8663    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    1.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0902    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570    1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -0.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0299    0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1136   -1.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1136   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570   -2.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.9427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -0.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -1.9427    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  6  0  0  0
 12 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  1  0  0  0
  1 29  1  0  0  0  0
 26 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0000534

> <DATABASE_NAME>
bmdb

> <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])CCC2CC(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O/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/h18-26,29H,7-17H2,1-6H3/t19-,20-,21?,22?,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
ARYTXMNEANMLMU-XKPVSPJHSA-N

> <FORMULA>
C28H50O

> <MOLECULAR_WEIGHT>
402.696

> <EXACT_MASS>
402.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.929931813634894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.805487608333333

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.31509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000534

> <GENERIC_NAME>
Campestanol

> <SYNONYMS>
(24R)-5a-Ergostan-3b-ol; 24b-Ethylcholestanol; 24b-Methylcholestanol; 5a-Dihydrocampesterol; Campestanol; Chalinastanol; dihydro-Neospongosterol; Dihydrocampesterin

$$$$