Mrv1652303182019232D          

 29 32  0  0  0  0            999 V2000
10001.078110001.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938710000.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.940610000.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9997.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6533 9998.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.366610000.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9999.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9998.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9997.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9395 9999.1793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9395 9998.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6540 9997.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3685 9998.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366410000.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651910000.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6519 9999.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3664 9999.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.080910000.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0809 9999.6011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8655 9999.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.350410000.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865510000.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.865510001.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.149910001.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.578710002.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10  4  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12  3  1  1  0  0  0
 17  2  1  1  0  0  0
 18 12  1  0  0  0  0
 15 19  1  0  0  0  0
 18  5  1  6  0  0  0
 19  6  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21  7  1  6  0  0  0
 20  1  1  1  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
LMDB00028

> <DATABASE_NAME>
LMDB

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
JYGXADMDTFJGBT-VWUMJDOOSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.4599

> <EXACT_MASS>
362.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.44944821309214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2751664346666671

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86524229374907

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.58472695897974

> <JCHEM_PKA_STRONGEST_BASIC>
-2.846864231895191

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.39999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <LMDB_ID>
LMDB00028

> <GENERIC_NAME>
Cortisol

$$$$