General Characteristics
| NatID | 1702 |
| Common Name | NatID_1702 |
| Molecular Formula | C27H48O10S2 |
| Chemical Class | Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| Molecular Weight | 596.269 g/mol |
| Other names | 109152-31-0 |
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[C@@]21C |
| Inchi | InChI=1S/C27H48O10S2/c1-16(2)6-5-7-17(15-36-38(30,31)32)19-10-11-20-18-8-9-21-25(29)23(37-39(33,34)35)12-13-26(21,3)24(18)22(28)14-27(19,20)4/h16-25,28-29H,5-15H2,1-4H3,(H,30,31,32)(H,33,34,35)/t17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27+/m0/s1 |
| Inchi Key | LJWULEVZMGYCEI-HJBWBOOXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.04 |
| TPSA | 167.66 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10424 | 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 |
|---|---|---|---|---|
| Loading... | ||||