(1S,2R,4aS,6aS,6bR,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
PubChem CID: 13893948
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| Compound Synonyms | Ursonic Aicd, 17, SCHEMBL6896631, BDBM23203, pentacyclic triterpene compound 17, AKOS025117262, (1S,2R,4aS,6aS,6bR,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MUCRYNWJQNHDJH-KRRQJESASA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (1S,2R,4aS,6aS,6bR,12aR,12bR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,6bR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.0220090000000015 |
| Inchi | InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,24+,27+,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O |
| Xlogp | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O3 |
- 1. Outgoing r'ship
FOUND_INto/from Potentilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients