[(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID: 101609020
Connections displayed (default: 10).
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| Topological Polar Surface Area | 205.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C38H46O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKLUEPLPMYEHOD-DAIISBFOSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.522 |
| Rotatable Bond Count | 19.0 |
| Logd | 3.357 |
| Compound Name | [(2R,3R,4S,5R,6S)-6-[4-[(3S,3aR,6S,6aR)-6-(4-acetyloxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 790.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 790.268 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 790.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.07743302857143 |
| Inchi | InChI=1S/C38H46O18/c1-17(39)48-16-30-35(52-19(3)41)36(53-20(4)42)37(54-21(5)43)38(55-30)56-34-28(46-8)12-23(13-29(34)47-9)32-25-15-49-31(24(25)14-50-32)22-10-26(44-6)33(51-18(2)40)27(11-22)45-7/h10-13,24-25,30-32,35-38H,14-16H2,1-9H3/t24-,25-,30+,31+,32+,35+,36-,37+,38-/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)OC(=O)C)OC)OC)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients