Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key MRNDHKDDXFOYMT-UHFFFAOYSA-N
Smiles OC=1C(=CC(=CC1C(C)(C)C)C2=C(C)C(C=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C(=C(C=4C=C(C=C(C4)C(C)(C)C)C(C)(C)C)C2(O)C)C)C(C)(C)C
InChI
InChI=1/C51H74O3/c1-29-40(31-24-36(47(9,10)11)43(52)37(25-31)48(12,13)14)30(2)42(33-26-38(49(15,16)17)44(53)39(27-33)50(18,19)20)51(21,54)41(29)32-22-34(45(3,4)5)28-35(23-32)46(6,7)8/h22-28,40,52-54H,1-21H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H74O3
Molecular Weight 734.56
AlogP 13.68
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 60.69
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 23422-38-0
NORMAN SUSDAT