(3S,3AR,4S,6S,6AR,7S,8S,9BS)-6- (ACETYLOXY)-2,3,3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-[[(2Z)-2-METHYL-1-OXO-2-BUTENYL]OXY]-2-OXO-4-(1-OXOBUTOXY)AZULENO[4,5-B]FURAN-7-YL OCTANOATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key IXFPJGBNCFXKPI-FSIHEZPISA-N
Smiles CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(/C)=CC)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC)C
InChI
InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H50O12
Molecular Weight 650.33
AlogP 3.93
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 171.96
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 67526-95-8
NORMAN SUSDAT
CONTENTS