Mrv0541 02231218272D          

 30 33  0  0  1  0            999 V2000
   12.2456   -8.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8320   -9.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3411   -9.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255  -11.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -8.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965   -7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384  -10.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774  -10.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770   -9.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -9.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1611   -8.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123  -10.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2328   -7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2022   -7.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513  -10.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2252   -9.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1292   -9.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8682   -8.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4939   -8.0573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4949   -7.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421   -8.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7031   -9.2475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9200   -8.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8085   -7.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2830   -8.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862  -10.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -7.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4340   -6.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5986   -7.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 19 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  1  0  0  0
 20 22  1  0  0  0  0
 25 21  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  6  0  0  0
 16  4  1  6  0  0  0
 22  3  1  6  0  0  0
 19  2  1  6  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB006152

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
AODPIQQILQLWGS-VSJLKEFSSA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.4917

> <EXACT_MASS>
366.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04135236609751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1134999679999997

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.866131690656431

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584777685879395

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356956600538469

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
97.60139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reichstein substance V

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24035

> <GENERIC_NAME>
3b-Allotetrahydrocortisol

$$$$