Basic information
- CAS
27071-80-3- Standard SMILES
CC(=O)OC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC(C)=O)CC65O)C4)CC3OC(C)=O)CC2OC(C)=O)OC(C)C1OC(C)=O- InChIKey
JDYLJSDIEBHXPO-UHFFFAOYSA-N- Molecular formula
- C51H74O19
- Average molar mass
- 991.1 g/mol
- Monoisotopic mass
- 990.48243013
Names & identifiers
- Preferred name
- [3-[4-acetyloxy-5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
- IUPAC
- [3-[4-acetyloxy-5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-[[16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] acetate
- English name
- gitoxin pentaacetate
- Molecular formula
- C51H74O19
- Molecular weight
- 991.12186
Names & synonyms
27071-80-3SCHEMBL30091719DTXSID2094982616-(Acetyloxy)-3-{[3,4-di-O-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxyhexopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolidegitoxin pentaacetate
Database identifiers
- CAS
27071-80-3、7242-04-8- PubChem CID
- 65593
- DTXSID
DTXSID20949826
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 17
- Heavy atoms
- 70
- Formal charge
- 0
- Complexity
- 2,030
Physicochemical properties
- RIDADR
- 2811 · 2811
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 2811
- hazard_class
- 6.1(b)
- packing_group
- III
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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