(1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1-carboxylic acid
PubChem CID: 16680126
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| Compound Synonyms | CHEMBL227444 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 921.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C29H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOMDKLJZJHBJPR-ZNVWUHHUSA-N |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-acetyloxy-7-ethyl-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.319 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 472.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.737129200000002 |
| Inchi | InChI=1S/C29H44O5/c1-8-26(4)13-9-14-27(5)20(26)12-15-28(6)21-11-10-19(17(2)30)24(25(32)33)29(21,7)23(16-22(27)28)34-18(3)31/h10,20-24H,8-9,11-16H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,24+,26-,27-,28-,29+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3CC=C([C@@H]4C(=O)O)C(=O)C)C)OC(=O)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients