Basic information
- CAS
155569-77-0- Standard SMILES
C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
MQDPNHFRYVCDQE-XMJVQQELSA-N- Molecular formula
- C53H86O22
- Average molar mass
- 1,075.2 g/mol
- Monoisotopic mass
- 1,074.56107437
Overview
a triterpene glycoside from Cephalaria transsylvanica; structure given in first source
Names & identifiers
- Preferred name
- Transsylvanoside A
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- English name
- transsylvanoside A
- Molecular formula
- C53H86O22
- Molecular weight
- 1075.24
Names & synonyms
Transsylvanoside A155569-77-03-O-(beta-D-Glucopyranosyl(1-6)-beta-D-glucopyranosyl(1-4)-alpha-L-rhamnopyranosyl(1-4)-beta-D-xylopyranosyl)-3beta,23-dihydroxy delta(12)-oleanen-28-carboxylic acidOlean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1-6)-O-beta-D-glucopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-beta-D-xylopyranosyl)oxy)-23-hydroxy-, (3beta,4alpha)-RefChem:190682Olean-12-en-28-oic acid, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.6)-O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-O-6-deoxy-.alpha.-L-mannopyranosyl-(1.fwdarw.4)-.beta.-D-xylopyranosyl)oxy]-23-hydroxy-, (3.beta.,4.alpha.)-Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→6)-O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→4)-β-D-xylopyranosyl)oxy]-23-hydroxy-, (3β,4α)- (9CI)
Database identifiers
- CAS
155569-77-0- PubChem CID
- 73129
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 354 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 12
- Heavy atoms
- 75
- Formal charge
- 0
- Complexity
- 2,060
Physicochemical properties
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 4.63 · 4.63±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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