Mrv1652303262014162D          

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    7.3658   -7.6773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0826   -7.2521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7948   -8.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2228   -4.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -8.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -8.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3658   -9.3273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9368   -9.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9368  -10.1523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6513  -10.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2224  -11.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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  8 23  1  6  0  0  0
  4 24  1  1  0  0  0
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  2 26  1  6  0  0  0
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 32 36  1  6  0  0  0
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 38 33  2  0  0  0  0
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 39 43  1  6  0  0  0
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 45 42  2  0  0  0  0
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 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022727

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H51NO12/c1-14(4-7-22(36)33-13-23(37)38)17-5-6-18-24-19(12-21(35)32(17,18)3)31(2)9-8-16(10-15(31)11-20(24)34)44-30-27(41)25(39)26(40)28(45-30)29(42)43/h14-21,24-28,30,34-35,39-41H,4-13H2,1-3H3,(H,33,36)(H,37,38)(H,42,43)/t14-,15+,16-,17?,18+,19+,20-,21+,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1

> <INCHI_KEY>
BWWWIHHYPYDOJQ-BSGVGGAOSA-N

> <FORMULA>
C32H51NO12

> <MOLECULAR_WEIGHT>
641.7468

> <EXACT_MASS>
641.341126101

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.73161977488866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-[(carboxymethyl)carbamoyl]butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.07334989066666703

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9477196211446253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.292879777573289

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3964454686803468

> <JCHEM_POLAR_SURFACE_AREA>
223.30999999999997

> <JCHEM_REFRACTIVITY>
155.87350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,9R,10R,11S,15R,16S)-14-[(2R)-4-(carboxymethylcarbamoyl)butan-2-yl]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3a,5b,7a,12a)-24-[(carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-b-D-Glucopyranosiduronic acid

> <CAS>
99794-78-2

> <SYNONYMS>
(3alpha,5beta,7alpha,12alpha)-24-[(Carboxymethyl)amino]-1,12-dihydroxy-24-oxocholan-3-yl-beta-D-glucopyranosiduronic acid

$$$$