Mrv0541 02241210102D          

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    3.6657   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751    1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392   -0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -2.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1680   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4323    0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9612    0.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034449

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C1C(O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O8/c1-13(29)21-19(30)11-18-16-5-4-14-10-15(6-8-26(14,2)17(16)7-9-27(18,21)3)34-25-24(33)23(32)22(31)20(12-28)35-25/h4,13,15-25,28-33H,5-12H2,1-3H3

> <INCHI_KEY>
MMAFNNBLJJXUCU-UHFFFAOYSA-N

> <FORMULA>
C27H44O8

> <MOLECULAR_WEIGHT>
496.6335

> <EXACT_MASS>
496.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
55.85481753559607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.25786020533333404

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.187263534246839

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209073976978718

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7240170476741827

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
128.76879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[13-hydroxy-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3b,16b,20R)-Pregn-5-ene-3,16,20-triol 3-glucoside

> <CAS>
171828-53-8

$$$$