Mrv0541 02231218502D          

 26 29  0  0  1  0            999 V2000
    9.3003  -10.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222   -9.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9410  -12.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697  -11.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430  -11.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2028  -11.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717  -10.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7111  -10.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129  -12.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7577   -9.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6576   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2417  -11.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136  -11.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6990  -11.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277  -10.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -9.8863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8826   -9.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9997  -10.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2710  -11.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4571   -9.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2503   -9.7103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8004  -10.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849  -12.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3297   -9.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7399   -8.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1076   -8.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
 20  2  1  1  0  0  0
  3 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 13 23  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  1  0  0  0
 16 18  1  0  0  0  0
 21 17  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022333

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]12C[C@H](O)C3C(CCC4C[C@H](O)CC[C@]34C)C1CC[C@]2(O)C(=O)CO

> <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+/m1/s1

> <INCHI_KEY>
AODPIQQILQLWGS-OBRSLYEHSA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.4917

> <EXACT_MASS>
366.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89070801334035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022333

> <GENERIC_NAME>
Tetrahydrocortisol

$$$$