Mrv0541 02241209442D          

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M  END
> <DATABASE_ID>
CHEM030032

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(CCC5(C)C4CC(=O)C23C)OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)12-24-22-6-5-20-11-21(8-9-42(20,3)23(22)13-29(48)43(24,30)4)57-41-38(61-40-36(54)34(52)32(50)27(14-45)58-40)37(33(51)28(15-46)59-41)60-39-35(53)31(49)25(47)17-55-39/h18-28,30-41,45-47,49-54H,5-17H2,1-4H3

> <INCHI_KEY>
AADIIQJBIMAADJ-UHFFFAOYSA-N

> <FORMULA>
C44H70O18

> <MOLECULAR_WEIGHT>
887.0158

> <EXACT_MASS>
886.456215436

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
94.59142335231442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.016570420999996616

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.390489920643184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.894560954180845

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810909910944696

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
211.38650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16'-{[5-hydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-10'-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Schidigerasaponin E1

> <CAS>
266998-23-6

$$$$