Methyl oleanolate acetate
PubChem CID: 10255859
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| Compound Synonyms | 1721-57-9, Methyl oleanolate acetate, Methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, CHEMBL2380326, CS-M1457, 3, A-Acetyloxyolean-12-en-28-oic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C33H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTZCFEUQVQTSSV-LVNUYWAMSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -3.517 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.313 |
| Compound Name | Methyl oleanolate acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 512.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.040905000000004 |
| Inchi | InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,30-,31+,32+,33-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pogostemon Stellatus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Primula Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Radermachera Xylocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all