Phyllostadimer A
PubChem CID: 11445763
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| Compound Synonyms | Phyllostadimer A, 638203-32-4, 4-[(2S,5S,6R)-6-[(2R,5R,6S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol, HY-N3077, AKOS032961643, FS-8912, CS-0023166, [6,6'-Bi-1,4-dioxepane]-2,2'-dimethanol, 5,5'-bis(4-hydroxy-3,5-dimethoxyphenyl)-,'-bis(4-hydroxy-3-methoxyphenyl)-, (2R,2'S,5R,5'S,6S,6'R)-rel-(-)- |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(2S,5S,6R)-6-[(2R,5R,6S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C42H50O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXZQSRKEZKPRBC-GMNNXKACSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.296 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.597 |
| Compound Name | Phyllostadimer A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.31 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 810.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.192852096551726 |
| Inchi | InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)43)37(45)35-19-57-41(23-13-31(51-3)39(47)32(14-23)52-4)25(17-55-35)26-18-56-36(38(46)22-8-10-28(44)30(12-22)50-2)20-58-42(26)24-15-33(53-5)40(48)34(16-24)54-6/h7-16,25-26,35-38,41-48H,17-20H2,1-6H3/t25-,26+,35-,36+,37?,38?,41+,42- |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@H](CO[C@H](CO2)C(C3=CC(=C(C=C3)O)OC)O)[C@@H]4CO[C@@H](CO[C@@H]4C5=CC(=C(C(=C5)OC)O)OC)C(C6=CC(=C(C=C6)O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllostachys Edulis (Plant) Rel Props:Source_db:cmaup_ingredients