3-O-Acetyluncaric acid
PubChem CID: 53356215
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| Compound Synonyms | 3-O-Acetyluncaric acid, CHEBI:68102, 3-O-Acetyluncarate, 3-O-acetyluncaricacid, CHEMBL1802043, Q27136593, (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-10-acetyloxy-1,8-dihydroxy-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 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-10-acetyloxy-1,8-dihydroxy-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 | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBYMABZAFBTCMQ-IQJXLAGFSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.356 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.221 |
| Compound Name | 3-O-Acetyluncaric acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.183425200000001 |
| Inchi | InChI=1S/C32H50O6/c1-18-11-14-32(26(35)36)16-15-29(6)20(24(32)31(18,8)37)9-10-22-28(5)13-12-23(38-19(2)33)27(3,4)25(28)21(34)17-30(22,29)7/h9,18,21-25,34,37H,10-17H2,1-8H3,(H,35,36)/t18-,21-,22-,23+,24-,25+,28-,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)O)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 Radermachera Boniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Radermachera Xylocarpa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Uvaria Boniana (Plant) Rel Props:Reference: