Basic information
- CAS
105798-62-7- Standard SMILES
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O- InChIKey
HWYCRLFVQVFKPD-UHFFFAOYSA-N- Molecular formula
- C44H72O18
- Average molar mass
- 889 g/mol
- Monoisotopic mass
- 888.47186544
Overview
Furostane base -2h + 1o, o-hex, o-pen-dhex is a steroid saponin.
Names & identifiers
- Preferred name
- Alliofuroside A
- IUPAC
- 2-[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Names & synonyms
Furostane base -2H + 1O, O-Hex, O-Pen-dHexAlliofuroside ACHEBI:1840502-[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Database identifiers
- CAS
105798-62-7- PubChem CID
- 4979367
- ChEBI
CHEBI:184050
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 287 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 11
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,590
Experimental & physicochemical properties
Melting Point164 - 166 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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