Mrv0541 05061312372D          

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M  END
> <DATABASE_ID>
CHEM034488

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,13,19-30,37-44H,10-12,14-18H2,1-8H3/b13-9+

> <INCHI_KEY>
GWXVKQQKVGTQHX-UKTHLTGXSA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.8715

> <EXACT_MASS>
654.434298204

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
74.01755794850986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({14-[(3E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-5,16-dihydroxy-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>
1.78

> <JCHEM_LOGP>
1.1807879619999984

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.158394648632498

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205556772770437

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2727339337260926

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
173.19040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({14-[(3E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-5,16-dihydroxy-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>
Notoginsenoside R9

> <CAS>
175889-50-6

> <SYNONYMS>
Notoginsenoside R8

$$$$