[(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 7-(hydroxymethyl)-3,11-dimethyldodecanoate
PubChem CID: 45267184
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL540668 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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 7-(hydroxymethyl)-3,11-dimethyldodecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C38H54O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTDKWIFRCKGZAR-MIPJOIRASA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 19.0 |
| 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 7-(hydroxymethyl)-3,11-dimethyldodecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.362 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 702.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 702.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4097956000000025 |
| Inchi | InChI=1S/C38H54O12/c1-22(2)8-6-10-24(20-39)11-7-9-23(3)16-34(41)47-21-33-35(42)36(43)37(44)38(50-33)48-26-13-14-27-28(40)19-30(49-31(27)18-26)25-12-15-29(45-4)32(17-25)46-5/h12-15,17-18,22-24,30,33,35-39,42-44H,6-11,16,19-21H2,1-5H3/t23?,24?,30-,33-,35-,36+,37-,38-/m1/s1 |
| Smiles | CC(C)CCCC(CCCC(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)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients