Suffruticoside B
PubChem CID: 10258205
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Suffruticoside B, 145898-95-9 |
|---|---|
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-6-(2-acetyl-5-methoxyphenoxy)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C27H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIYNOSFQRKUHOL-FZOOHXBBSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.137 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.062 |
| Compound Name | Suffruticoside B |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3685410279069803 |
| Inchi | InChI=1S/C27H32O16/c1-11(29)14-4-3-13(38-2)7-17(14)41-25-21(34)20(33)22(43-24(36)12-5-15(30)19(32)16(31)6-12)18(42-25)8-39-26-23(35)27(37,9-28)10-40-26/h3-7,18,20-23,25-26,28,30-35,37H,8-10H2,1-2H3/t18-,20-,21-,22-,23+,25-,26-,27-/m1/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@](CO3)(CO)O)O)OC(=O)C4=CC(=C(C(=C4)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