phytocassane C
PubChem CID: 10041597
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| Compound Synonyms | phytocassane C, (+)-phytocassane C, YQESGDRIAQDEQE-KETKXCOSSA-N, (1R,4aS,4bS,5R,7S,8aS,10aS)-5,7-dihydroxy-2-ethenyl-1,4b,8,8-tetramethyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one, Q23804989, (1R,4aS,4bS,5R,7S,8aS,10aS)-5,7-dihydroxy-1,4b,8,8-tetramethyl-2-vinyl-4a,4b,5,6,7,8,8a,9,10,10a-decahydrophenanthren-4(1H)-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4aS,4bS,5R,7S,8aS,10aS)-2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YQESGDRIAQDEQE-KETKXCOSSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.478 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.696 |
| Compound Name | phytocassane C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8526334 |
| Inchi | InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)([C@@H](C[C@@H](C3(C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients