Mrv1652303232022142D          

 37 41  0  0  0  0            999 V2000
 9998.9167 9999.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7754 9997.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.053610000.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3421 9999.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6291 9998.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0536 9998.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.341910000.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627410000.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6274 9999.2482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3419 9998.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6293 9997.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3438 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2030 9999.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4885 9998.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4885 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2030 9997.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9175 9998.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9175 9998.8273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.056410000.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0564 9999.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8410 9998.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3259 9999.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.841010000.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.841010001.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.555410001.5659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.269910001.1533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.984510001.5659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.984410002.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.270010002.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.555410002.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.270010003.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.699010001.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10004.698810002.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.840910001.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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10003.984510004.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0063732

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC[C@H](O[C@]3([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[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/h7,9,11,14-21,23,27-29H,3-6,8,10H2,1-2H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1

> <INCHI_KEY>
WTOYIEKXMIILRQ-HMAFJQTKSA-N

> <FORMULA>
C25H34O8

> <MOLECULAR_WEIGHT>
462.539

> <EXACT_MASS>
462.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.92975995248398

> <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[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.9126856796666667

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227590330926631

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.627460376614403

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686499496639537

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
117.80379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063732

> <GENERIC_NAME>
Boldenone 17-glucuronide

$$$$