[8-Acetyl-6-[(3-acetyl-2,4-diacetyloxy-6-methoxy-5-methylphenyl)methyl]-5,7-diacetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID: 44593369
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| Compound Synonyms | CHEMBL444518 |
|---|---|
| Topological Polar Surface Area | 184.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-acetyl-6-[(3-acetyl-2,4-diacetyloxy-6-methoxy-5-methylphenyl)methyl]-5,7-diacetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C34H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWEXTLFPTSKDAK-UHFFFAOYSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -3.259 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.18 |
| Compound Name | [8-Acetyl-6-[(3-acetyl-2,4-diacetyloxy-6-methoxy-5-methylphenyl)methyl]-5,7-diacetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 670.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.165016800000001 |
| Inchi | InChI=1S/C34H38O14/c1-14-28(42-11)22(31(46-20(7)40)26(15(2)35)29(14)44-18(5)38)12-23-30(45-19(6)39)24-13-25(43-17(4)37)34(9,10)48-33(24)27(16(3)36)32(23)47-21(8)41/h25H,12-13H2,1-11H3 |
| Smiles | CC1=C(C(=C(C(=C1OC(=O)C)C(=O)C)OC(=O)C)CC2=C(C3=C(C(=C2OC(=O)C)C(=O)C)OC(C(C3)OC(=O)C)(C)C)OC(=O)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients