General Characteristics
2D structure
NatID 1689
Common Name NatID_1689
Molecular Formula C27H44O
Chemical Class Steroids and steroid derivatives > Hydroxysteroids
Molecular Weight 384.339 g/mol
Other names 54278-89-6

 

Representations
Smiles CC[C@H](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/C27H44O/c1-6-18(2)7-8-19(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/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19+,21-,22-,23+,24-,25-,26-,27+/m0/s1
Inchi Key UBEHHDQAQBJTAE-QWGBUROSSA-N
3D Structure

 

Calculated Properties
clogP 7.16
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10408 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