Isotryptoquivaline
Basic information
- CAS
61897-83-4- Standard SMILES
CC(=O)ON1[C@H]2N(C(=O)C1(C)C)c1ccccc1[C@]21C[C@H](n2c([C@H](O)C(C)C)nc3ccccc3c2=O)C(=O)O1- InChIKey
BYQPJOSRJIDYTP-YPMWMNAPSA-N- Molecular formula
- C29H30N4O7
- Average molar mass
- 546.6 g/mol
- Monoisotopic mass
- 546.21144931
Overview
Isotryptoquivaline has been reported in Aspergillus fumigatus with data available.
Names & identifiers
- Preferred name
- Isotryptoquivaline
- IUPAC
- [(3aR,4R,4'S)-4'-[2-[(1R)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]-2,2-dimethyl-1,5'-dioxospiro[3aH-imidazo[1,2-a]indole-4,2'-oxolane]-3-yl] acetate
Names & synonyms
Isotryptoquivaline61897-83-4DTXSID70210917Spiro(furan-2(5H),9'(9H)imidazo(1,2-a)indole)-3',5(2'H)-dione, 1'-(acetyloxy)-1',3,4,9'a-tetrahydro-4-(2-(1-hydroxy-2-methylpropyl)-4-oxo-3(4H)-quinazolinyl)-2',2'-dimethyl-, (4'alpha(4S*(R*)),9'abeta)-(+)-[(3aR,4R,4'S)-4'-[2-[(1R)-1-hydroxy-2-methylpropyl]-4-oxoquinazolin-3-yl]-2,2-dimethyl-1,5'-dioxospiro[3aH-imidazo[1,2-a]indole-4,2'-oxolane]-3-yl] acetate((3aR,4R,4'S)-4'-(2-((1R)-1-hydroxy-2-methylpropyl)-4-oxoquinazolin-3-yl)-2,2-dimethyl-1,5'-dioxospiro(3aH-imidazo(1,2-a)indole-4,2'-oxolane)-3-yl) acetateRefChem:150086DTXCID00133408(2'R,4'S,9aR)-4'-{2-[(1R)-1-Hydroxy-2-methylpropyl]-4-oxoquinazolin-3(4H)-yl}-2,2-dimethyl-3,5'-dioxo-2,3-dihydrospiro[imidazo[1,2-a]indole-9,2'-oxolan]-1(9aH)-yl acetate
Database identifiers
- CAS
61897-83-4- PubChem CID
- 3085229
- DTXSID
DTXSID70210917
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,150
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Related reactions
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Compound notes
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