3-[(2R,3R,5S,8R,9S,10S,13R,14S,15R,17R)-2,3,14,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 23252526
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3617466 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2R,3R,5S,8R,9S,10S,13R,14S,15R,17R)-2,3,14,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C23H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPMVAFKDEJNUOY-WGIKCKTPSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.429 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.227 |
| Compound Name | 3-[(2R,3R,5S,8R,9S,10S,13R,14S,15R,17R)-2,3,14,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.729117800000001 |
| Inchi | InChI=1S/C23H34O6/c1-21-10-18(25)17(24)8-13(21)3-4-15-14(21)5-6-22(2)16(9-19(26)23(15,22)28)12-7-20(27)29-11-12/h7,13-19,24-26,28H,3-6,8-11H2,1-2H3/t13-,14-,15+,16+,17+,18+,19+,21-,22+,23+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1([C@@H](C[C@@H]2C4=CC(=O)OC4)O)O)CC[C@@H]5[C@@]3(C[C@H]([C@@H](C5)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all