Kaempferol 3-(2'',3''-diacetylrhamnoside)-7-rhamnoside
PubChem CID: 44259028
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| Compound Synonyms | Crassirhizomoside C, Kaempferol 3-(2'',3''-diacetylrhamnoside)-7-rhamnoside, CHEBI:184755, LMPK12111958, [(2S,3S,5S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate |
|---|---|
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3S,5S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRCCTBPYYAMKIB-PVVPWINYSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -4.933 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.669 |
| Compound Name | Kaempferol 3-(2'',3''-diacetylrhamnoside)-7-rhamnoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 662.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.908416293617024 |
| Inchi | InChI=1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11?,12?,21-,22-,24?,25-,27?,29-,30-,31-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H](C([C@H](C(O4)C)O)OC(=O)C)OC(=O)C)C5=CC=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients