General Characteristics
2D structure
NatID 1690
Common Name NatID_1690
Molecular Formula C27H46O
Chemical Class Steroids and steroid derivatives > Cholestane steroids
Molecular Weight 386.355 g/mol
Other names 6036-58-4

 

Representations
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1
Inchi Key IZVFFXVYBHFIHY-WIMCOPAWSA-N
3D Structure

 

Calculated Properties
clogP 7.39
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10410 Aulacomya atra No Low Romero, M. S., & Seldes, A. M. (1983). Sterol Composition of the Mollusk Aulacomya ater. Journal of Natural Products, 46(4), 588–590. https://doi.org/10.1021/np50028a030

 

Bioassay ID NPASS ID Target Activity type Activity