Basic information
- CAS
6869-17-6- Standard SMILES
C[C@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CCC5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O- InChIKey
QBILRDAMJUPXCX-SMBITLCFSA-N- Molecular formula
- C29H42O9
- Average molar mass
- 534.6 g/mol
- Monoisotopic mass
- 534.28288291
Names & identifiers
- Preferred name
- 17-alpha-Helveticoside
- IUPAC
- (3S,5S,8R,9S,10S,13R,17S)-3-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Names & synonyms
17-alpha-Helveticosideallo-HelveticosideDTXSID201346471Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribohexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta,17-alpha)-
Database identifiers
- CAS
6869-17-6- PubChem CID
- 201811
- DTXSID
DTXSID201346471
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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