Mrv0541 01251307562D          

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M  END
> <DATABASE_ID>
CHEM031917

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)[C@H](C[C@]3(COC(C)=O)[C@@](C)([C@H](OC(C)=O)[C@H]1O)[C@]21CO1)OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16+,17+,18+,19+,21+,22+,23-/m0/s1

> <INCHI_KEY>
CZZOBJORBLRBLT-DSCHAYMESA-N

> <FORMULA>
C23H32O9

> <MOLECULAR_WEIGHT>
452.4948

> <EXACT_MASS>
452.204632622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.26777896208313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 2-methylpropanoate

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
0.8308360740000008

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072305054496198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6419737691633625

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
108.96809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'R,4'S,7'R,9'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Isobutanoylneosolaniol

> <CAS>
111112-48-2

$$$$