Roxburic acid
PubChem CID: 176091
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| Compound Synonyms | Roxburic acid, 108657-25-6, 2,3,7,19-Tetrahydroxyurs-12-en-28-oic acid, (1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, DTXSID30910805, Urs-12-en-28-oic acid, 2,3,7,19-tetrahydroxy-, (2beta,3alpha,7beta)-, DTXCID201339848 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTMKLLGULDKXFS-DSZNRGTLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.09 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.182 |
| Compound Name | Roxburic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.177489600000001 |
| Inchi | InChI=1S/C30H48O6/c1-16-10-11-30(24(34)35)13-12-27(5)17(22(30)29(16,7)36)8-9-19-26(4)15-18(31)23(33)25(2,3)20(26)14-21(32)28(19,27)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19-,20?,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3([C@H](CC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)O)C)[C@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients