Mrv1652304062013172D          

 35 39  0  0  0  0            999 V2000
    0.0295    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6850   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6576    1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    2.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    3.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0805    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5429   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995    0.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096230

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(=O)OC1CCC2C3CCC4=C(C=CC(OC5OC(C(O)C(O)C5O)C(O)=O)=C4)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-12(27)33-19-8-7-18-17-5-3-13-11-14(4-6-15(13)16(17)9-10-26(18,19)2)34-25-22(30)20(28)21(29)23(35-25)24(31)32/h4,6,11,16-23,25,28-30H,3,5,7-10H2,1-2H3,(H,31,32)

> <INCHI_KEY>
UJWWCALEXRYEBV-UHFFFAOYSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.5428

> <EXACT_MASS>
490.220282686

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.55221728999761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.238833183333334

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821230699374

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003251781516494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267622517834

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
121.06799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[14-(acetyloxy)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096230

> <GENERIC_NAME>
Estradiol acetate glucuronide

$$$$