General Characteristics
| NatID | 1701 |
| Common Name | NatID_1701 |
| Molecular Formula | C27H48O11S2 |
| Chemical Class | Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| Molecular Weight | 612.264 g/mol |
| Other names | 100942-71-0 |
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@@H](O)[C@@]21C |
| Inchi | InChI=1S/C27H48O11S2/c1-15(2)6-5-7-16(14-37-39(31,32)33)18-10-11-19-17-8-9-20-23(28)21(38-40(34,35)36)12-13-26(20,3)22(17)24(29)25(30)27(18,19)4/h15-25,28-30H,5-14H2,1-4H3,(H,31,32,33)(H,34,35,36)/t16-,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+/m0/s1 |
| Inchi Key | KLTBPPZMCKDFRK-AVGDXGFQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.01 |
| TPSA | 187.89 |
| HBD | 5 |
| HBA | 9 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10423 | 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 |
|---|---|---|---|---|
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