General Characteristics
2D structure
NatID 1684
Common Name NatID_1684
Molecular Formula C28H46O
Chemical Class Steroids and steroid derivatives > Ergostane steroids
Molecular Weight 398.355 g/mol
Other names 2638-57-5

 

Representations
Smiles CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
Inchi Key OILXMJHPFNGGTO-OAFVHITRSA-N
3D Structure

 

Calculated Properties
clogP 7.41
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10403 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