[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3,5-dimethoxybenzoate
PubChem CID: 15281606
Connections displayed (default: 10).
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| Topological Polar Surface Area | 212.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C36H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPDDKBBDDWFVKH-CZNDPXEESA-N |
| Fcsp3 | 0.3055555555555556 |
| Logs | -5.19 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.873 |
| Compound Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-acetyloxy-3,5-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 738.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.706856954716982 |
| Inchi | InChI=1S/C36H34O17/c1-16(37)46-24-13-26(47-17(2)38)25-15-32(53-36(43)23-11-28(44-7)34(50-20(5)41)29(12-23)45-8)33(52-27(25)14-24)22-9-30(48-18(3)39)35(51-21(6)42)31(10-22)49-19(4)40/h9-14,32-33H,15H2,1-8H3/t32-,33-/m1/s1 |
| Smiles | CC(=O)OC1=CC2=C(C[C@H]([C@H](O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC(=C(C(=C4)OC)OC(=O)C)OC)C(=C1)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients