Cimigenol-3-O-xylopyranosyl-3-xylpyranoside
Basic information
- CAS
152685-91-1- Standard SMILES
C[C@@H]1CC2OC3(OC2C(C)(C)O)[C@H]1[C@@]1(C)CCC24CC25CCC(O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]2O)C(C)(C)C5CCC4[C@]1(C)[C@H]3O- InChIKey
FQXVWSGUAKXSLO-WQYAHHOZSA-N- Molecular formula
- C40H64O13
- Average molar mass
- 752.9 g/mol
- Monoisotopic mass
- 752.43469209
Names & identifiers
- Preferred name
- Cimigenol-3-O-xylopyranosyl-3-xylpyranoside
- IUPAC
- (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-3,5-dihydroxy-2-[[(2R,3S,17R,18R,19R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxan-4-yl]oxyoxane-3,4,5-triol
- English name
- cimiside B
- Molecular formula
- C40H64O13
- Molecular weight
- 752.94
Names & synonyms
Cimigenol-3-O-xylopyranosyl-3-xylpyranosideDTXSID80934571(7aR,7bR,8R,13R,13aS)-13-Hydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl 3-O-beta-D-xylopyranosyl-beta-D-xylopyranoside13-Hydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl 3-O-pentopyranosylpentopyranosidecimiside Bβ-D-Xylopyranoside, (3β,15α,16α,23R,24S)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl 3-O-β-D-xylopyranosyl-
Database identifiers
- CAS
152685-91-1- PubChem CID
- 192606
- DTXSID
DTXSID80934571
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 197 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 5
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,460
Physicochemical properties
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 12.82 · 12.82±0.70(Predicted)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
UsesCimiside B is a glycoside alkaloid with anti-inflammatory activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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