Triptohypol A
PubChem CID: 101936043
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| Compound Synonyms | Triptohypol A, CHEBI:132315, (2R,4aS,6aS,12bR,14aS,14bR)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,12b,14a-pentamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aR,6aS,14aS,14bR)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C30H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWODMBKBVGCKFL-NLVUKCNFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.644 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.997 |
| Compound Name | Triptohypol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.397726133333334 |
| Inchi | InChI=1S/C30H40O6/c1-26-7-8-27(2,25(34)35)15-22(26)30(5)12-10-28(3)18-13-20(33)24(36-6)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,22,31,33H,7-12,15-16H2,1-6H3,(H,34,35)/t22-,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)CO)OC)O)C)C)(C)C(=O)O |
| 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