2alpha,3alpha,19 alpha-Trihydroxyurs-12-en-28-oic acid
PubChem CID: 73645
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Jacarandic acid, LG23EX5V2J, NSC 733507, UNII-LG23EX5V2J, 2alpha,3alpha,19 alpha-Trihydroxyurs-12-en-28-oic acid, AC-31923 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 956.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,10S,11R,12aR,14bR)-1,10,11-trihydroxy-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 | 5.0 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXVUXGFZHDKYLS-SPQMEPECSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.238 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.172 |
| Compound Name | 2alpha,3alpha,19 alpha-Trihydroxyurs-12-en-28-oic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.928795800000002 |
| Inchi | InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,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(CCC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)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 Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients