3beta,4beta,23-Trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid
PubChem CID: 70698161
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:69585, Q27137927, 3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9,10-dihydroxy-9-(hydroxymethyl)-6a,6b,12a-trimethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C28H42O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWGWAPNPOADHFH-KZXOKDQESA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.496 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.849 |
| Compound Name | 3beta,4beta,23-Trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 458.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.008561800000002 |
| Inchi | InChI=1S/C28H42O5/c1-17-7-12-27(23(31)32)14-13-25(3)18(19(27)15-17)5-6-20-24(2)10-9-22(30)28(33,16-29)21(24)8-11-26(20,25)4/h5,19-22,29-30,33H,1,6-16H2,2-4H3,(H,31,32)/t19-,20+,21+,22-,24+,25+,26+,27-,28+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients