General Characteristics
2D structure
NatID 1523
Common Name NatID_1523
Molecular Formula C27H44O10S2
Chemical Class Steroids and steroid derivatives > Vitamin D and derivatives
Molecular Weight 592.238 g/mol
Other names 180305-83-3

 

Representations
Smiles C=C(/C=C/[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)C(C)C
Inchi InChI=1S/C27H44O10S2/c1-15(2)16(3)6-11-22(36-38(30,31)32)19-10-9-18-17-7-8-20-25(29)23(37-39(33,34)35)12-13-26(20,4)24(17)21(28)14-27(18,19)5/h6,11,15,17-25,28-29H,3,7-10,12-14H2,1-2,4-5H3,(H,30,31,32)(H,33,34,35)/b11-6+/t17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-/m0/s1
Inchi Key ACBAMBDLSYCQLP-UIAUJRJPSA-N
3D Structure

 

Calculated Properties
clogP 3.73
TPSA 167.66
HBD 4
HBA 8
Rotatable Bonds 8
Is eRo5 Yes
Aromatic Rings 0
Heavy Atoms 39
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
10201 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