General Characteristics
2D structure
NatID 1681
Common Name NatID_1681
Molecular Formula C29H50O
Chemical Class Steroids and steroid derivatives > Stigmastanes and derivatives
Molecular Weight 414.386 g/mol
Other names 19044-06-5

 

Representations
Smiles CCC(CC[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)C(C)C
Inchi InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21?,23+,24+,25-,26+,27+,28+,29-/m1/s1
Inchi Key KZJWDPNRJALLNS-OAIXMFQVSA-N
3D Structure

 

Calculated Properties
clogP 8.02
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10400 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