General Characteristics
2D structure
NatID 1521
Common Name NatID_1521
Molecular Formula C26H46O10S2
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 582.253 g/mol
Other names 180305-81-1

 

Representations
Smiles CC(C)CCC[C@@H](OS(=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/C26H46O10S2/c1-15(2)6-5-7-21(35-37(29,30)31)18-11-10-17-16-8-9-19-24(28)22(36-38(32,33)34)12-13-25(19,3)23(16)20(27)14-26(17,18)4/h15-24,27-28H,5-14H2,1-4H3,(H,29,30,31)(H,32,33,34)/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-/m0/s1
Inchi Key KNYGLQOLCBQAGV-GKUZOQQNSA-N
3D Structure

 

Calculated Properties
clogP 3.79
TPSA 167.66
HBD 4
HBA 8
Rotatable Bonds 9
Is eRo5 Yes
Aromatic Rings 0
Heavy Atoms 38
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
10199 Ophioplocus januarii No Low Roccatagliata, A. J., Maier, M. S., Seldes, A. M., Pujol, C. A., & Damonte, E. B. (1996). Antiviral Sulfated Steroids from the Ophiuroid Ophioplocus januarii. Journal of Natural Products, 59(9), 887–889. https://doi.org/10.1021/np960171a

 

Bioassay ID NPASS ID Target Activity type Activity