3beta-Acetoxyolean-18-en-28-oic acid
PubChem CID: 21594125
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| Compound Synonyms | 3beta-acetoxyolean-18-en-28-oic acid, 59132-34-2, CHEBI:67949, DTXSID301270851, 3beta-(acetyloxy)olean-18-en-28-oic acid, (3I(2))-3-(Acetyloxy)olean-18-en-28-oic acid, Q27136426, (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATCLOZHDTYBRBI-MGIFRHGRSA-N |
| Fcsp3 | 0.875 |
| Logs | -6.583 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.637 |
| Compound Name | 3beta-Acetoxyolean-18-en-28-oic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.969537600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h19,21,23-25H,9-18H2,1-8H3,(H,34,35)/t21-,23+,24-,25+,29+,30-,31-,32+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4C5=CC(CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients