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

Structure

InChI Key NBZANZVJRKXVBH-NHWXEJKLSA-N
Smiles CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)/C=C/C=C(C)/C=C/[C@H]2C(=CCCC2(C)C)C
InChI
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H56O1
Molecular Weight 552.43
AlogP 11.43
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 20.23
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 24480-38-4
NORMAN SUSDAT