[(8R,9S,13S,14S)-8,13-dimethyl-17-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 144360432
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,13S,14S)-8,13-dimethyl-17-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYRGOWFQJKEJMV-JYRKZWEQSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.919 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.374 |
| Compound Name | [(8R,9S,13S,14S)-8,13-dimethyl-17-oxo-6,7,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4936032 |
| Inchi | InChI=1S/C21H26O3/c1-13(22)24-15-4-5-16-14(12-15)8-10-20(2)17(16)9-11-21(3)18(20)6-7-19(21)23/h4-5,12,17-18H,6-11H2,1-3H3/t17-,18+,20-,21+/m1/s1 |
| Smiles | CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@]3(CC2)C)CCC4=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients