Dammarane-3,12,25-triol, 20,24-epoxy-, 12-acetate 3-(hydrogen propanedioate), (3alpha,12beta,24R)-
Basic information
- CAS
78782-15-7- Standard SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@@H]12- InChIKey
RLVAVWQAAQFUOP-GNYBQDBLSA-N- Molecular formula
- C35H56O8
- Average molar mass
- 604.8 g/mol
- Monoisotopic mass
- 604.39751874
Overview
Papyriferic acid is a triterpenoid saponin.
Names & identifiers
- Preferred name
- Dammarane-3,12,25-triol, 20,24-epoxy-, 12-acetate 3-(hydrogen propanedioate), (3alpha,12beta,24R)-
- IUPAC
- 3-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
Names & synonyms
PAPYRIFERIC ACID78782-15-73-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid3-(((3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-((2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-3-oxopropanoic acidRefChem:9196233-(((3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetoxy-17-((2S,5R)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-3-oxo-propanoic acidDammarane-3,12,25-triol, 20,24-epoxy-, 12-acetate 3-(hydrogen propanedioate), (3alpha,12beta,24R)-CHEMBL224050C08632CHEBI:7919DTXSID301000018Q27107616
Show more names
3-{[12-(Acetyloxy)-25-hydroxy-20,24-epoxydammaran-3-yl]oxy}-3-oxopropanoic acid3-{[(24R)-12beta-(Acetyloxy)-25-hydroxy-20,24-epoxydammaran-3alpha-yl]oxy}-3-oxopropanoic acid
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,150
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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