Mrv0541 05061307342D          

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M  END
> <DATABASE_ID>
CHEM028204

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16+

> <INCHI_KEY>
MEEONOMPSMYAQO-WUKNDPDISA-N

> <FORMULA>
C53H92O7

> <MOLECULAR_WEIGHT>
841.2934

> <EXACT_MASS>
840.684305298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
105.537128821749

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoate

> <ALOGPS_LOGP>
9.53

> <JCHEM_LOGP>
13.521910722000005

> <ALOGPS_LOGS>
-7.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
246.08940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (9E)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sitoindoside II

> <CAS>
53657-29-7

$$$$