(E)-4-[(3R,4R)-3-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
PubChem CID: 162879035
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E)-4-[(3R,4R)-3-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C24H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDAZRFVAXOLDPQ-SXSPBNHBSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -2.284 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.542 |
| Compound Name | (E)-4-[(3R,4R)-3-[(2R,3S,4R,5R,6S)-2-[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5896472000000015 |
| Inchi | InChI=1S/C24H38O12/c1-11(27)5-6-13-12(2)18(14(28)7-22(13,3)4)36-24(21-20(32)23(33,9-26)10-34-21)19(31)17(30)16(29)15(8-25)35-24/h5-6,14-21,25-26,28-33H,7-10H2,1-4H3/b6-5+/t14-,15+,16+,17-,18-,19+,20-,21+,23+,24+/m1/s1 |
| Smiles | CC1=C(C(C[C@H]([C@@H]1O[C@@]2([C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)[C@@H]3[C@H]([C@@](CO3)(CO)O)O)O)(C)C)/C=C/C(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients