Mrv0541 02241210432D          

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M  END
> <DATABASE_ID>
CHEM025284

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(O)CCC5(C)C4CCC23C)OC11NCC(C)CC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3

> <INCHI_KEY>
HQJSCXYJQVACQR-UHFFFAOYSA-N

> <FORMULA>
C29H47NO4

> <MOLECULAR_WEIGHT>
473.6878

> <EXACT_MASS>
473.350508997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.89939740131804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.610380298000001

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
8.540524826782708

> <JCHEM_POLAR_SURFACE_AREA>
67.78999999999999

> <JCHEM_REFRACTIVITY>
131.49939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-3'-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
23-Acetoxysoladulcidine

> <CAS>
152128-85-3

> <SYNONYMS>
(23R)-Acetoxytomatidine; 23-Acetoxy-25-episoladulcidine

$$$$