Suffruticoside C
PubChem CID: 10258206
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| Compound Synonyms | Suffruticoside C, (3R,4R,5S,6R)-6-(((2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoic acid, (3R,4R,5S,6R)-6-{[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxyoxan-3-yl 3,4,5-trihydroxybenzoic acid, 145898-96-0 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C27H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCIAZDQVOCMCHH-OJMZZINESA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.078 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.07 |
| Compound Name | Suffruticoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 612.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.245541027906979 |
| Inchi | InChI=1S/C27H32O16/c1-10(28)13-4-3-12(38-2)7-16(13)42-27-24(36)22(34)20(32)18(43-27)9-40-26-23(35)21(33)17(8-39-26)41-25(37)11-5-14(29)19(31)15(30)6-11/h3-7,17-18,20-24,26-27,29-36H,8-9H2,1-2H3/t17-,18+,20+,21-,22-,23+,24+,26-,27+/m0/s1 |
| Smiles | CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients