Mrv0541 02241200512D          

 36 40  0  0  1  0            999 V2000
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   19.7277   -5.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8834   -8.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8821   -3.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4966   -3.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5985   -4.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8932   -5.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   -6.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326   -6.2556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3326   -7.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6182   -7.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9037   -7.0805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1132   -6.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6182   -5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1132   -7.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9037   -6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1529   -7.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5947   -6.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3326   -5.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6314   -8.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1463   -8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883   -7.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1593   -6.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8905   -8.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6063   -7.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3746   -8.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1768   -5.0498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5995   -8.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4330   -4.2657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2403   -4.0955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5350   -5.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7913   -4.7096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0860   -6.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4068   -7.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6643   -6.6839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9060   -8.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  1  0  0  0
 27  1  1  1  0  0  0
  2 27  1  0  0  0  0
  2 31  1  0  0  0  0
  3 28  2  0  0  0  0
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  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
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 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 35  1  1  0  0  0
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 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 25  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0010337

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h3-4,11,14-21,23,27-29H,5-10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
GCIVSXAHMONYLO-HMAFJQTKSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.5327

> <EXACT_MASS>
462.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
48.80357772138917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.5529405333333335

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227590429886526

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6580352007224812

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496642874

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
117.82709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010337

> <GENERIC_NAME>
6-Dehydrotestosterone glucuronide

$$$$