Mrv0541 02241200522D          

 37 41  0  0  1  0            999 V2000
   16.1376   -6.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6237   -3.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4279   -5.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7055   -7.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2798   -6.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861   -5.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0053   -3.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4343   -3.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1578   -5.0864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4071   -5.5045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8723   -5.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5868   -5.0864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4005   -6.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5868   -4.2614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1578   -4.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8855   -6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1447   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8723   -3.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6425   -5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3673   -5.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6288   -6.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4134   -4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3673   -4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8605   -5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8536   -6.3697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8488   -4.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868   -3.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4247   -6.3643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7087   -6.7740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9958   -6.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7150   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9990   -5.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7182   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2151   -6.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8772   -4.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6609   -5.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4032   -7.0650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 25  1  1  6  0  0  0
 28  1  1  6  0  0  0
  2 23  2  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
 29  4  1  6  0  0  0
  5 30  1  0  0  0  0
 32  6  1  6  0  0  0
  7 33  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  6  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  1  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  6  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 13 37  1  6  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  1  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 28 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  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010365

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18?,19-,20+,21?,23-,24-,25-/m0/s1

> <INCHI_KEY>
VFUIRAVTUVCQTF-YJBBFZLGSA-N

> <FORMULA>
C25H38O8

> <MOLECULAR_WEIGHT>
466.5644

> <EXACT_MASS>
466.256668192

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
50.4540404679514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.3167234289999996

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618824082947

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672441884156613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68649922655017

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
116.08959999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,6S)-6-{[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010365

> <GENERIC_NAME>
3-alpha-hydroxy-5-alpha-androstane-17-one 3-D-glucuronide

$$$$