Basic information
- CAS
21590-25-0- Standard SMILES
CC1O[C@H](O[C@@H]2C=C3CCC4C(CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)C2OC(C)(C)OC2[C@@H]1O- InChIKey
DHXYKQBZTQTODL-LJSSCIMDSA-N- Molecular formula
- C33H46O8
- Average molar mass
- 570.7 g/mol
- Monoisotopic mass
- 570.31926842
Names & identifiers
- Preferred name
- Isopropylideneproscillaridin
- IUPAC
- 5-[(3S,10R,13R,14S,17R)-14-hydroxy-3-[[(4S,7R)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
- English name
- 3β-[(6-Deoxy-2-O,3-O-isopropylidene-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide
- Molecular formula
- C33H46O8
- Molecular weight
- 570.72
Names & synonyms
Isopropyliden-proscillaridin [German]Isopropylideneproscillaridin21590-25-0Proscillaridrin, isopropylidene-Proscillaridine 2',3'-acetonideIsopropyliden-proscillaridin3-beta-(2,3-O-Isopropylidenrhamnosido)-14-beta-hydroxy-4,20,22-bufatrienolid [German]Bufa-4,20,22-trienolide, 3-((6-deoxy-2,3-O-(1-methylethylidene)-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, (3beta)-Bufa-4,20,22-trienolide, 3-beta-((6-deoxy-2,3-O-isopropylidene-alpha-L-mannopyranosyl)oxy)-14-hydroxy-3-beta-(2,3-O-Isopropylidenrhamnosido)-14-beta-hydroxy-4,20,22-bufatrienolidRefChem:349839DTXSID40944196
Show more names
3β-[(6-Deoxy-2-O,3-O-isopropylidene-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolideBufa-4,20,22-trienolide, 3-[[6-deoxy-2,3-O-(1-methylethylidene)-α-L-mannopyranosyl]oxy]-14-hydroxy-, (3β)- (9CI)
(8xi,9xi)-3beta-{[6-Deoxy-2,3-O-(1-methylethylidene)-alpha-D-glycero-hexopyranosyl]oxy}-14-hydroxybufa-4,20,22-trienolide3-{[6-Deoxy-2,3-O-(1-methylethylidene)hexopyranosyl]oxy}-14-hydroxybufa-4,20,22-trienolide3beta-[(6-Deoxy-2-O,3-O-isopropylidene-alpha-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,190
Physicochemical properties
- Boiling point
- 720.1 · 720.1±60.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 13.14 · 13.14±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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