Basic information
- CAS
7242-07-1- Standard SMILES
CC(=O)OC1CC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(O)C(OC7CC(O)C(O)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1- InChIKey
NEBPBFLVSYFRQE-UHFFFAOYSA-N- Molecular formula
- C43H66O15
- Average molar mass
- 823 g/mol
- Monoisotopic mass
- 822.44017139
Overview
See also: 16-Acetylgitoxin (annotation moved to).
Names & identifiers
- Preferred name
- 16-(Acetyloxy)-3-((2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
- IUPAC
- [3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
Names & synonyms
DTXSID9099323516-(acetyloxy)-3-{[2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide16-(Acetyloxy)-3-((2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl-(1->4)-2,6-dideoxyhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolideRefChem:1057552DTXCID201420287336 N7242-07-1Acetyl-16-gitoxineGitoxin, 16-acetateAcetylgitoxin-beta [German]EINECS 230-646-029 NA 4
Show more names
UNII-B0P0OCH2K3A 114-1SCHEMBL29385291NEBPBFLVSYFRQE-UHFFFAOYSA-N(10S,13R)-3-(((2R,4S,6R)-5-(((4S,6R)-5-(((4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-16-yl acetate [M+H]+Card-20(22)-enolide,16-(acetyloxy)-3-[(O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1?4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1?4)-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3b,5b,16b)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,560
Related reactions
1 records
Compound notes
Loading…