(1S,2R,4aS,6aS,6bR,12aR)-10-(3-hydroxy-3-oxo-propanoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 49771328
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| Compound Synonyms | Malonyl ursolic acid hemiester, (1S,2R,4aS,6aS,6bR,12aR)-10-(3-hydroxy-3-oxo-propanoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,4aS,6aS,6bR,12aR)-10-(2-carboxyacetyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C33H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXCDNFMSWNBZGR-OLDHAYCMSA-N |
| Fcsp3 | 0.8484848484848485 |
| Logs | -4.942 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.282 |
| Compound Name | (1S,2R,4aS,6aS,6bR,12aR)-10-(3-hydroxy-3-oxo-propanoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.669393400000002 |
| Inchi | InChI=1S/C33H50O6/c1-19-10-15-33(28(37)38)17-16-31(6)21(27(33)20(19)2)8-9-23-30(5)13-12-24(39-26(36)18-25(34)35)29(3,4)22(30)11-14-32(23,31)7/h8,19-20,22-24,27H,9-18H2,1-7H3,(H,34,35)(H,37,38)/t19-,20+,22?,23?,24?,27?,30+,31-,32-,33+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)OC(=O)CC(=O)O)C)C)C2[C@H]1C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients