Mrv0541 05061308112D          

 56 61  0  0  0  0            999 V2000
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    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0435    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4799   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028954

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3

> <INCHI_KEY>
MKORKSXRXHAVFX-UHFFFAOYSA-N

> <FORMULA>
C42H72O14

> <MOLECULAR_WEIGHT>
801.0127

> <EXACT_MASS>
800.492207012

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
88.67292932431782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.9933166366666657

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.371577050335649

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88131927675724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1879010927880485

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
203.34700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,6,6,11,15-pentamethyl-14-(4,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Momordicoside C

> <CAS>
78887-72-6

$$$$