General Characteristics
| NatID | 1689 |
| Common Name | NatID_1689 |
| Molecular Formula | C27H44O |
| Chemical Class | Steroids and steroid derivatives > Hydroxysteroids |
| Molecular Weight | 384.339 g/mol |
| Other names | 54278-89-6 |
Representations
| Smiles | CC[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
| Inchi | InChI=1S/C27H44O/c1-6-18(2)7-8-19(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/h7-9,18-19,21-25,28H,6,10-17H2,1-5H3/b8-7+/t18-,19+,21-,22-,23+,24-,25-,26-,27+/m0/s1 |
| Inchi Key | UBEHHDQAQBJTAE-QWGBUROSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.16 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10408 | 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... | ||||