3,21-Dioxoolean-18-en-28-oic acid
PubChem CID: 70697741
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| Compound Synonyms | 3,21-dioxoolean-18-en-28-oic acid, CHEBI:65798, LMPR0106150018, Q27134288 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aR,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-3,10-dioxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydropicene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKRGWMZAXCZBPG-AECKPYPVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.829 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.398 |
| Compound Name | 3,21-Dioxoolean-18-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.434603600000002 |
| Inchi | InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h16,18,20-21H,8-15,17H2,1-7H3,(H,33,34)/t18-,20+,21-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@]3(CC(=O)C(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients