Triptohypol D
PubChem CID: 101062653
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| Compound Synonyms | Triptohypol D, CHEBI:132339, 3beta-hydroxy-11alpha-ethoxyurs-12-ene, (3beta,11alpha)-11-ethoxyurs-12-en-3-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-ethoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C32H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQLVWNVASQPJTG-VYOOLRBWSA-N |
| Fcsp3 | 0.9375 |
| Logs | -6.872 |
| Rotatable Bond Count | 2.0 |
| Logd | 6.025 |
| Compound Name | Triptohypol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 470.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.170848400000002 |
| Inchi | InChI=1S/C32H54O2/c1-10-34-23-19-22-26-21(3)20(2)11-14-29(26,6)17-18-31(22,8)32(9)16-12-24-28(4,5)25(33)13-15-30(24,7)27(23)32/h19-21,23-27,33H,10-18H2,1-9H3/t20-,21+,23-,24+,25+,26+,27-,29-,30+,31-,32-/m1/s1 |
| Smiles | CCO[C@@H]1C=C2[C@@H]3[C@H]([C@@H](CC[C@@]3(CC[C@]2([C@]4([C@H]1[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients