Mrv0541 02231220322D          

 26 29  0  0  1  0            999 V2000
    9.5024  -10.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9220  -10.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -9.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064  -12.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747   -9.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737   -8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8715   -8.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892  -11.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037  -11.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7457  -10.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -9.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1027  -10.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602  -10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   -8.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877   -9.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602  -11.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747  -11.3453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7457  -11.3453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6037  -10.5203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8892  -10.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3181  -10.1078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1747  -10.5203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3181   -9.2828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1027   -9.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0313  -11.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7755   -8.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 22  5  1  1  0  0  0
 23  6  1  1  0  0  0
 24  7  1  1  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  6  0  0  0
 17  4  1  1  0  0  0
 19  3  1  1  0  0  0
 20  2  1  6  0  0  0
 21  1  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006012

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-18-9-6-15-16(19(18,2)10-5-14(22)13-18)7-11-20(3)17(15)8-12-21(20,4)23/h5,10,14-17,22-23H,6-9,11-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,20+,21-/m1/s1

> <INCHI_KEY>
NZDUEHZAWOAARB-BWTDTTKRSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.4935

> <EXACT_MASS>
318.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.02681019753757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,7R,10R,11S,14R,15S)-2,7,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-ene-5,14-diol

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.5783664226666665

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.82449480141571

> <JCHEM_PKA_STRONGEST_BASIC>
-0.489789976974511

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
94.70709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,10R,11S,14R,15S)-2,7,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-ene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006012

> <GENERIC_NAME>
Epimetendiol

> <SYNONYMS>
(3a,5b,17a)-17-methyl-Androst-1-ene-3,17-diol; 17-Epimetendiol; 17b-Methyl-5b-androst-1-ene-3a,17a-diol

$$$$