Mrv0541 02231220502D          

 24 27  0  0  1  0            999 V2000
   18.5818  -10.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5818  -11.7525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2963  -12.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0108  -11.7525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0108  -10.9276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2963  -10.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7253  -12.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4398  -11.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4398  -10.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7253  -10.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1542  -10.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1542   -9.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4398   -9.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7253   -9.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9389  -10.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4238  -10.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9389   -9.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1938   -8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6418   -8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0008   -8.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0108  -10.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2987   -8.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0027  -12.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8681  -12.1647    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 21  1  1  0  0  0
 12 22  1  1  0  0  0
  4 23  1  1  0  0  0
  2 24  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006759

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]12CCC3C4CC[C@H](C(C)=O)[C@@]4(C)CCC3[C@@]1(C)CC[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16?,17-,18?,19?,20+,21-/m1/s1

> <INCHI_KEY>
AURFZBICLPNKBZ-KCZNCWLVSA-N

> <FORMULA>
C21H34O2

> <MOLECULAR_WEIGHT>
318.4935

> <EXACT_MASS>
318.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3647338042203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S,5R,7R,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.9869379340000006

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.403041090785273

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569558150513044

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.90669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnanolone

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0006759

> <GENERIC_NAME>
3a-Hydroxy-5b-pregnane-20-one

> <SYNONYMS>
3alpha-Hydroxy-5beta-pregnane-20-one

$$$$