Pregn-4-ene-3,20-diol
PubChem CID: 21121281
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pregn-4-ene-3,20-diol, 4-Pregnene-3,20-diol, SCHEMBL676273, IBMZAHKIAAJREF-SLLQLYLRSA-N, (8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C21H34O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBMZAHKIAAJREF-SLLQLYLRSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.435 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.634 |
| Compound Name | Pregn-4-ene-3,20-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 318.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.527006200000001 |
| Inchi | InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,15-19,22-23H,4-11H2,1-3H3/t13?,15?,16-,17+,18-,19-,20-,21+/m0/s1 |
| Smiles | CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(CC[C@]34C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients