N,N-Dimethyl-beta-alanine (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl ester
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Basic information
- CAS
113462-26-3- Standard SMILES
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1- InChIKey
RSOZZQTUMVBTMR-XGUNBQNXSA-N- Molecular formula
- C27H43NO8
- Average molar mass
- 509.6 g/mol
- Monoisotopic mass
- 509.29886733
Overview
Colforsin daropate is a carboxylic ester resuting from the formal condensation of the carboxy group of N,N-dimethyl-beta-alanine with the 6-hydroxy group of forskolin. It is an adenylate cyclase activator. It has a role as a vasodilator agent, an antihypertensive agent, a cardiotonic drug and an adenylate cyclase agonist. It is a diol, an organic heterotricyclic compound, a carboxylic ester, a cyclic ketone, an acetate ester and a tertiary amino compound. It is functionally related to a forskolin. It is a conjugate base of a colforsin daropate(1+).
Names & identifiers
- Preferred name
- N,N-Dimethyl-beta-alanine (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl ester
- IUPAC
- [(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-acetyloxy-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-6-yl] 3-(dimethylamino)propanoate
- English name
- (+)-(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-Dodecahydro-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyl-1H-naphtho[2,1-b]pyran-1-one 5-acetate 6-ester with N,N-dimethyl-β-alanine
- Molecular formula
- C27H43NO8
- Molecular weight
- 509.63
Names & synonyms
Colforsin daropate113462-26-31196KQZ976CHEBI:166826DTXSID20150415beta-Alanine, N,N-dimethyl-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl esterRefChem:926491DTXCID8072906N,N-Dimethyl-beta-alanine (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho(2,1-b)pyran-6-yl esterUNII-1196KQZ976colforsin dapropate(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-naphtho[2,1-b]pyran-6-yl N,N-dimethyl-beta-alaninate
Show more names
β-Alanine, N,N-dimethyl-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-6-yl ester
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 933
Physicochemical properties
- Boiling point
- 582.7 · 582.7±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- pka
- 10.71 · 10.71±0.70(Predicted)
- FDA UNII
- 1196 KQZ976 · 1196KQZ976
Chemistry & industry
Additional notes
DefinitionChEBI: Colforsin daropate is a carboxylic ester resuting from the formal condensation of the carboxy group of N,N-dimethyl-beta-alanine with the 6-hydroxy group of forskolin. It is an adenylate cyclase activator. It has a role as a cardiotonic drug, an adenylate cyclase agonist, a vasodilator agent and an antihypertensive agent. It is an acetate ester, an organic heterotricyclic compound, a carboxylic ester, a cyclic ketone, a diol and a tertiary amino compound. It is functionally related to a forskolin. It is a conjugate base of a colforsin daropate(1+).
Related reactions
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Compound notes
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