Mrv1652310011601252D          

 34 37  0  0  1  0            999 V2000
   -2.7908    1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9256    0.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    2.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8051    1.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -0.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  6  0  0  0
 24 14  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25  4  1  6  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 26  5  1  1  0  0  0
 26 13  1  0  0  0  0
 27 16  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  6  0  0  0
 20 28  1  6  0  0  0
 26 29  1  1  0  0  0
 27 30  1  1  0  0  0
 20 31  1  1  0  0  0
 21 32  1  6  0  0  0
 22 33  1  1  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006764

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C12CC[C@](O)([C@](C)(O)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@]([H])(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-18(2)7-6-13-26(5,29)27(30)16-12-23-21-9-8-19-17-20(28)10-14-24(19,3)22(21)11-15-25(23,27)4/h8,18,20-23,28-30H,6-7,9-17H2,1-5H3/t20-,21+,22-,23?,24-,25-,26+,27+/m0/s1

> <INCHI_KEY>
PRZXKPDANWDCNC-WNWSFLALSA-N

> <FORMULA>
C27H46O3

> <MOLECULAR_WEIGHT>
418.662

> <EXACT_MASS>
418.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.03397702034749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10R,14R,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.872243230666666

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.74664201282652

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.251796168132813

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292632

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
123.59569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,14R,15S)-14-[(2R)-2-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006764

> <GENERIC_NAME>
17a,20a-Dihydroxycholesterol

> <SYNONYMS>
17alpha,20alpha-Dihydroxycholesterol

$$$$