[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(3R,6R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID: 101542786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(3R,6R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C30H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJDVJAICUWHVBJ-UIHVKWDESA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.169 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.416 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(3R,6R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 622.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4532621818181846 |
| Inchi | InChI=1S/C30H38O14/c1-13(31)40-12-22-24(33)25(34)26(35)30(43-22)44-29-20(38-4)8-15(9-21(29)39-5)28-17-11-41-27(16(17)10-42-28)14-6-18(36-2)23(32)19(7-14)37-3/h6-9,16-17,22,24-28,30,32-35H,10-12H2,1-5H3/t16?,17?,22-,24-,25+,26-,27+,28+,30+/m1/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]3C4CO[C@H](C4CO3)C5=CC(=C(C(=C5)OC)O)OC)OC)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients