General Characteristics
2D structure
NatID 1687
Common Name NatID_1687
Molecular Formula C26H42O
Chemical Class Steroids and steroid derivatives > Hydroxysteroids
Molecular Weight 370.324 g/mol
Other names 38788-81-7

 

Representations
Smiles CC(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/C26H42O/c1-17(2)6-7-18(3)22-10-11-23-21-9-8-19-16-20(27)12-14-25(19,4)24(21)13-15-26(22,23)5/h6-8,17-18,20-24,27H,9-16H2,1-5H3/b7-6+/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1
Inchi Key BKWBRNDZAJHCMT-LMLIWZCBSA-N
3D Structure

 

Calculated Properties
clogP 6.77
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10406 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