Basic information
- CAS
20072-28-0- Standard SMILES
COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1nc(C(=O)O)cc3c4cc(O)ccc4n(c13)[C@@H]2C- InChIKey
DJWXVEDJWPDUBQ-DEALGVFLSA-N- Molecular formula
- C22H20N2O7
- Average molar mass
- 424.4 g/mol
- Monoisotopic mass
- 424.12705098
Overview
Adifoline is a methyl ester and an indole alkaloid.
Names & identifiers
- Preferred name
- Adifoline
- IUPAC
- (14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid
Names & synonyms
Adifoline20072-28-0DTXSID30331697(14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid(14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo(10.8.1.02,7.08,21.014,19)henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acidRefChem:109783DTXCID302827915-methoxy-2,8,8-trimethyl-pyrano(2,3-h)chromen-4-one5-methoxy-2,8,8-trimethyl-pyrano[2,3-h]chromen-4-oneC09020AC1L9C18CHEBI:2488
Show more names
SCHEMBL29552444(8R)-8aalpha,9,12aalpha,13-Tetrahydro-5,9beta-dihydroxy-8alpha-methyl-8H-10-oxa-1,7b-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-2,12-dicarboxylic acid 12-methyl esterAK-693/21087001Q27105684(8R,8aS,9S,12aS)-5,9-Dihydroxy-12-(methoxycarbonyl)-8-methyl-8a,9,12a,13-tetrahydro-8H-10-oxa-1,7b-diazabenzo[5,6]cyclohepta[1,2,3-jk]fluorene-2-carboxylic acid
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 788
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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