Mrv1652311161719222D          

 28 31  0  0  0  0            999 V2000
 2501.0687 2501.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9312 2499.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.7899 2497.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6436 2498.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3563 2499.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7811 2501.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4956 2502.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.2100 2501.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0666 2502.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4956 2501.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0687 2498.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2181 2499.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5036 2499.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5036 2498.3447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.2181 2497.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6436 2499.5843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.9291 2499.1718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.9291 2498.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6436 2497.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3581 2498.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3581 2499.1718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.3555 2500.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6410 2500.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0700 2499.5930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.0700 2500.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.7811 2500.8314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.4956 2499.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4956 2500.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 26  6  1  0  0  0  0
 26 10  1  6  0  0  0
 26 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 11  1  6  0  0  0
 25  1  1  1  0  0  0
 14  3  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  1  0  0  0  0
 16  4  1  6  0  0  0
 21  5  1  1  0  0  0
 17  2  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0087624

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1

> <INCHI_KEY>
JNHJGXQUDOYJAK-IYRCEVNGSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.4764

> <EXACT_MASS>
348.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63040943997079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-hydroxyethan-1-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.016685283666667

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.905650428318339

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.591023870838399

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243740261139

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
96.85889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1S,2R,5S,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-hydroxyethanone

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0087624

> <GENERIC_NAME>
17alpha,21-Dihydroxypreg-nenolone

$$$$