Mrv0541 05061304502D          

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M  END
> <DATABASE_ID>
CHEM023321

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CC(OC5OC(C)C(O)C(OC6OC(C)C(O)C(O)C6O)C5O)C5CC(O)CCC5(C)C4CCC23C)OC11OCC(C)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3

> <INCHI_KEY>
DRLHUZGVDNWMNU-UHFFFAOYSA-N

> <FORMULA>
C39H64O13

> <MOLECULAR_WEIGHT>
740.9177

> <EXACT_MASS>
740.434692134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
82.08699748568871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.7300666393333337

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.434275860561332

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.931956815280731

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909907093708814

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
183.99870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-dihydroxy-2-methyl-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3,16'-dioloxy}oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Torvoside C

> <CAS>
185012-38-8

$$$$