Mrv0541 02241218082D          

 46 50  0  0  0  0            999 V2000
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    2.1574    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6214    4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    4.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1680   -1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9549    1.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031432

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(C)(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O9/c1-20(2)11-10-14-37(8,44-9)21-12-16-35(6)27(21)22(39)17-25-34(5)15-13-26(40)33(3,4)31(34)23(18-36(25,35)7)45-32-30(43)29(42)28(41)24(19-38)46-32/h11,21-32,38-43H,10,12-19H2,1-9H3

> <INCHI_KEY>
WTSNEXSNFSFTFK-UHFFFAOYSA-N

> <FORMULA>
C37H64O9

> <MOLECULAR_WEIGHT>
652.8987

> <EXACT_MASS>
652.455033646

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
74.43008167428866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,16-dihydroxy-14-(2-methoxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.0954638659999985

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180799971606792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208307331718686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8389065040820087

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
175.99290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,16-dihydroxy-14-(2-methoxy-6-methylhept-5-en-2-yl)-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoside Rh5

> <CAS>
340270-88-4

$$$$