General Characteristics
2D structure
NatID 1701
Common Name NatID_1701
Molecular Formula C27H48O11S2
Chemical Class Steroids and steroid derivatives > Bile acids, alcohols and derivatives
Molecular Weight 612.264 g/mol
Other names 100942-71-0

 

Representations
Smiles CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@@]21C
Inchi InChI=1S/C27H48O11S2/c1-15(2)6-5-7-16(14-37-39(31,32)33)18-10-11-19-17-8-9-20-23(28)21(38-40(34,35)36)12-13-26(20,3)22(17)24(29)25(30)27(18,19)4/h15-25,28-30H,5-14H2,1-4H3,(H,31,32,33)(H,34,35,36)/t16-,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+/m0/s1
Inchi Key KLTBPPZMCKDFRK-AVGDXGFQSA-N
3D Structure

 

Calculated Properties
clogP 3.01
TPSA 187.89
HBD 5
HBA 9
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 40
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10423 Ophiocoma echinata No Low Roccatagliata, A. J., Maier, M. S., Seldes, A. M., Zea, S., & Duque, C. (1997). A New Sulfated Alkene from the Ophiuroid Ophiocoma echinata. Journal of Natural Products, 60(3), 285–286. https://doi.org/10.1021/np9606198

 

Bioassay ID NPASS ID Target Activity type Activity