[(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3E)-3,11-dimethyl-7-methylidenedodeca-3,10-dienoate
PubChem CID: 42639328
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| Compound Synonyms | CHEMBL540224 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | KFXHIWLRQIBCID-ZKFQXLBASA-N |
| Fcsp3 | 0.4736842105263157 |
| Rotatable Bond Count | 16.0 |
| Heavy Atom Count | 49.0 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3E)-3,11-dimethyl-7-methylidenedodeca-3,10-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.32 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 680.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (3E)-3,11-dimethyl-7-methylidenedodeca-3,10-dienoate |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.83382868979592 |
| Inchi | InChI=1S/C38H48O11/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-34(40)46-21-33-35(41)36(42)37(43)38(49-33)47-26-14-15-27-28(39)20-30(48-31(27)19-26)25-13-16-29(44-5)32(18-25)45-6/h9,12-16,18-19,30,33,35-38,41-43H,3,7-8,10-11,17,20-21H2,1-2,4-6H3/b24-12+/t30-,33-,35-,36+,37-,38-/m1/s1 |
| Smiles | CC(=CCCC(=C)CC/C=C(\C)/CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C2)C(=O)C[C@@H](O3)C4=CC(=C(C=C4)OC)OC)O)O)O)C |
| Xlogp | 5.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C38H48O11 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients