Mrv0541 02241200512D          

 35 39  0  0  0  0            999 V2000
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   23.7545   -8.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7515  -10.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0290  -12.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6033  -11.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6097  -10.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3289   -9.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7578   -9.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1959  -10.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9103  -10.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4814  -10.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9103   -9.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7306  -10.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7240  -11.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6909   -9.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4814   -9.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1959   -9.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2091  -11.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6909  -10.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4683  -11.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1724   -9.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9661  -10.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9524  -11.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9103   -8.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   -9.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841  -10.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9472   -8.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1771  -11.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5264   -7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483  -11.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3194  -11.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0386  -10.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3225  -10.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045   -9.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 30  1  0  0  0  0
  2 27  1  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
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  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
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 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
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 12 24  1  0  0  0  0
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 18 20  1  0  0  0  0
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 23 28  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010352

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(O)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)

> <INCHI_KEY>
ZFFFJLDTCLJDHL-UHFFFAOYSA-N

> <FORMULA>
C27H44O8

> <MOLECULAR_WEIGHT>
496.6335

> <EXACT_MASS>
496.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.448333642875525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.328876024666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227618832093905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4672574569254513

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0473394255542114

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
126.21549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010352

> <GENERIC_NAME>
3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide

$$$$