Mrv0541 02241200522D          

 36 40  0  0  1  0            999 V2000
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   19.0976   -5.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1826   -5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1624   -9.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0393   -5.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0393   -4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4682   -3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8972   -3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6116   -4.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6116   -6.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6116   -7.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8972   -8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1826   -7.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8972   -6.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1826   -6.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4319   -8.1505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3922   -6.6559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3922   -7.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9104   -9.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8737   -7.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4253   -9.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6116   -6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1696   -9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6673   -7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4382   -7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6486   -5.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8853   -8.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6536   -9.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4682   -5.6698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8784   -9.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4558   -5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7537   -5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7537   -4.4323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1826   -4.4323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4682   -4.0198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8972   -4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  1  1  1  0  0  0
  2 26  2  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  4 30  2  0  0  0  0
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  9 36  2  0  0  0  0
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 32 33  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010364

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(C[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15?,16-,17?,18?,19?,20+,21+,22-,23+,25-,26+,27-/m1/s1

> <INCHI_KEY>
WVTMNZAPPOMZST-UCMXSJKRSA-N

> <FORMULA>
C27H38O9

> <MOLECULAR_WEIGHT>
506.5852

> <EXACT_MASS>
506.251582814

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
52.55528650676624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,14S,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.389278496000001

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227603458486843

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5949182406725573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864993663319456

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
126.57849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,14S,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-17-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010364

> <GENERIC_NAME>
11-Hydroxyprogesterone 11-glucuronide

$$$$