General Characteristics
2D structure
NatID 1517
Common Name NatID_1517
Molecular Formula C27H48O6
Chemical Class Steroids and steroid derivatives > Bile acids, alcohols and derivatives
Molecular Weight 468.345 g/mol
Other names 130856-16-5

 

Representations
Smiles C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](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/C27H48O6/c1-15(14-28)6-5-7-16(2)21-23(31)24(32)22-18-12-20(30)27(33)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1
Inchi Key CLNZRUHMYVMUAU-CRKBTTAASA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 121.38
HBD 6
HBA 6
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10194 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