General Characteristics
| NatID | 1690 |
| Common Name | NatID_1690 |
| Molecular Formula | C27H46O |
| Chemical Class | Steroids and steroid derivatives > Cholestane steroids |
| Molecular Weight | 386.355 g/mol |
| Other names | 6036-58-4 |
Representations
| Smiles | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
| Inchi | InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1 |
| Inchi Key | IZVFFXVYBHFIHY-WIMCOPAWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.39 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10410 | Aulacomya atra | No | Low | Romero, M. S., & Seldes, A. M. (1983). Sterol Composition of the Mollusk Aulacomya ater. Journal of Natural Products, 46(4), 588–590. https://doi.org/10.1021/np50028a030 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||