General Characteristics
2D structure
NatID 1702
Common Name NatID_1702
Molecular Formula C27H48O10S2
Chemical Class Steroids and steroid derivatives > Bile acids, alcohols and derivatives
Molecular Weight 596.269 g/mol
Other names 109152-31-0

 

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[C@@]21C
Inchi InChI=1S/C27H48O10S2/c1-16(2)6-5-7-17(15-36-38(30,31)32)19-10-11-20-18-8-9-21-25(29)23(37-39(33,34)35)12-13-26(21,3)24(18)22(28)14-27(19,20)4/h16-25,28-29H,5-15H2,1-4H3,(H,30,31,32)(H,33,34,35)/t17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27+/m0/s1
Inchi Key LJWULEVZMGYCEI-HJBWBOOXSA-N
3D Structure

 

Calculated Properties
clogP 4.04
TPSA 167.66
HBD 4
HBA 8
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 39
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10424 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