Mrv0541 02241219452D          

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M  END
> <DATABASE_ID>
CHEM030131

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC2(CC(C)C(=O)O2)C2C1C1(C)C(O)C(=O)C3=C(C(O)CC4C(C)(C)C(=O)CCC34C)C1(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-13-11-30(12-14(2)25(36)37-30)21-18(13)28(6)24(35)22(33)20-19(29(28,7)23(21)34)15(31)10-16-26(3,4)17(32)8-9-27(16,20)5/h13-16,18,21,24,31,35H,8-12H2,1-7H3

> <INCHI_KEY>
BINIQAMAYCKIRZ-UHFFFAOYSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.6344

> <EXACT_MASS>
512.277403634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.15251111841248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.3132823763333343

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.524387983232117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.893421089140272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0126846033904977

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
134.9586

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10',20'-dihydroxy-2',4,7',9',13',17',17'-heptamethylspiro[oxolane-2,5'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-1'(12')-ene-3',5,11',16'-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganosporelactone A

> <CAS>
138008-04-5

$$$$