Mrv0541 02241209022D          

 45 50  0  0  0  0            999 V2000
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    2.8579    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4293    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2866    1.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1429   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4293   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7143   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -0.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8418   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023306

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O9/c1-31(2)12-14-36(30(42)43)15-13-34(6)19(20(36)16-31)8-9-24-33(5)17-21(38)28(32(3,4)23(33)10-11-35(24,34)7)45-29-27(41)26(40)25(39)22(18-37)44-29/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)

> <INCHI_KEY>
MCHSLZNQYJXEPC-UHFFFAOYSA-N

> <FORMULA>
C36H58O9

> <MOLECULAR_WEIGHT>
634.8403

> <EXACT_MASS>
634.408083454

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
71.90953323150264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.7490941806666664

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.205558044186468

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259178209593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083555858512

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
167.39930000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lucyoside O

> <CAS>
163634-06-8

> <SYNONYMS>
Maslinic acid 3-O-b-D-glucoside

$$$$