General Characteristics
2D structure
NatID 1519
Common Name NatID_1519
Molecular Formula C27H48O8S
Chemical Class Steroids and steroid derivatives > Bile acids, alcohols and derivatives
Molecular Weight 532.307 g/mol
Other names 174322-61-3

 

Representations
Smiles C[C@H](CO)CCC[C@@H](C)[C@H]1C[C@H](OS(=O)(=O)O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Inchi InChI=1S/C27H48O8S/c1-16(15-28)6-5-7-17(2)21-13-22(35-36(32,33)34)24-19-12-23(30)27(31)14-18(29)8-11-26(27,4)20(19)9-10-25(21,24)3/h16-24,28-31H,5-15H2,1-4H3,(H,32,33,34)/t16-,17+,18-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m0/s1
Inchi Key XKKUSYWDICPRRU-DMSIPSRZSA-N
3D Structure

 

Calculated Properties
clogP 3.32
TPSA 144.52
HBD 5
HBA 7
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10196 Luidia ludwigi No Low Roccatagliata, A. J., Maier, M. S., & Seldes, A. M. (1995). A Novel Marine Steroidal Sulfate from the Starfish Luidia ludwigi. Journal of Natural Products, 58(12), 1941–1944. https://doi.org/10.1021/np50126a024

 

Bioassay ID NPASS ID Target Activity type Activity