Mrv1652303182019232D          

 24 27  0  0  0  0            999 V2000
 9999.306610000.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447910001.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4479 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1658 9998.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.733710000.1945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0216 9998.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5937 9999.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8792 9999.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8792 9998.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5937 9998.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.734610001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.020110000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0201 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7346 9999.3746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.3067 9999.3661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.3067 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9998.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7357 9998.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.233810000.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.449210000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4491 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.2337 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.718610000.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.488710001.6517    0.0000 O   0  0  0  0  0  0  0  0  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
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  9  4  1  1  0  0  0
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 10 16  1  0  0  0  0
 15  1  1  1  0  0  0
 13 15  1  0  0  0  0
 18 14  1  0  0  0  0
 14  5  1  1  0  0  0
 13  6  1  6  0  0  0
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 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
 11 20  1  0  0  0  0
 14 21  1  0  0  0  0
 20  2  1  1  0  0  0
 21  3  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM004782

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
FMGSKLZLMKYGDP-USOAJAOKSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.099316668638735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.361705055333334

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.957705855663583

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505502594

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972434077338853

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.65889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
ASPARAGUS, SEED AND ROOT, EXTRACT

> <CAS>
977082-96-4

$$$$