Uvaol-3beta-yl-caffeate
PubChem CID: 44575772
Connections displayed (default: 10).
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| Compound Synonyms | uvaol-3beta-yl-caffeate, CHEMBL446603 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,4aR,6aR,6bS,8aR,9R,11R,12S,12aS,14aR,14bR)-9-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C39H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVTRDYCUOUZNAP-XVVDDNTPSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -4.811 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.001 |
| Compound Name | Uvaol-3beta-yl-caffeate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 620.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.976866866666667 |
| Inchi | InChI=1S/C39H56O6/c1-23-20-31(43)39(22-40)19-18-37(6)26(34(39)24(23)2)10-12-30-36(5)16-15-32(35(3,4)29(36)14-17-38(30,37)7)45-33(44)13-9-25-8-11-27(41)28(42)21-25/h8-11,13,21,23-24,29-32,34,40-43H,12,14-20,22H2,1-7H3/b13-9+/t23-,24+,29+,30-,31-,32+,34+,36+,37-,38-,39-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
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