Mrv0541 01111303302D          

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M  END
> <DATABASE_ID>
CHEM031069

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H]1[C@@H]2CC[C@](C)(O)C3=C([C@H]2OC1=O)C1(C)CC3C2(C1)[C@@H]1CCC(C)(O)C3=CC(O)C(C)(O)C3[C@H]1OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O8/c1-13-14-6-8-28(4,35)19-17-11-26(2,21(19)22(14)37-24(13)32)12-30(17)15-7-9-27(3,34)16-10-18(31)29(5,36)20(16)23(15)38-25(30)33/h10,13-15,17-18,20,22-23,31,34-36H,6-9,11-12H2,1-5H3/t13-,14-,15+,17?,18?,20?,22-,23-,26?,27?,28-,29?,30?/m0/s1

> <INCHI_KEY>
INWDFSUZZFAFBJ-HXCFRXSLSA-N

> <FORMULA>
C30H40O8

> <MOLECULAR_WEIGHT>
528.6338

> <EXACT_MASS>
528.272318256

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.75771215884217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3'S,3aS,6'S,7'S,9bS,10'S)-6,8,9,10'-tetrahydroxy-1',6,6',9,10'-pentamethyl-3a,4,5,6,8,9,9a,9b-octahydro-2H-4'-oxaspiro[azuleno[4,5-b]furan-3,13'-tetracyclo[10.2.1.0²,¹¹.0³,⁷]pentadecan]-2'(11')-ene-2,5'-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
0.6177365656666659

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.069743925053078

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.237474328021904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0509277625983344

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
136.77770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3'S,3aS,6'S,7'S,9bS,10'S)-6,8,9,10'-tetrahydroxy-1',6,6',9,10'-pentamethyl-3a,4,5,8,9a,9b-hexahydro-4'-oxaspiro[azuleno[4,5-b]furan-3,13'-tetracyclo[10.2.1.0²,¹¹.0³,⁷]pentadecan]-2'(11')-ene-2,5'-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artenolide

> <CAS>
113807-34-4

$$$$