ethyl (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID: 162882585
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | ethyl (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C26H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGHSHBQNEWNFIX-MCDBBPGQSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.764 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.494 |
| Compound Name | ethyl (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6111184000000014 |
| Inchi | InChI=1S/C26H44O6/c1-5-32-24(31)21(29)10-14(2)17-6-7-18-23-19(13-22(30)26(17,18)4)25(3)9-8-16(27)11-15(25)12-20(23)28/h14-23,27-30H,5-13H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21-,22+,23+,25+,26-/m1/s1 |
| Smiles | CCOC(=O)[C@@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients