Aspidospermidin-21-oic acid, 3,4-didehydro-19-hydroxy-16,17-dimethoxy-1-methyl-15-((3aS,7R)-2,3,5,6-tetrahydro-11-hydroxy-4-methyl-1,13-dioxo-1H-3a,7-methanopyrrolo(1,2-a)(1,3)benzodiazocin-7(4H)-yl)-, gamma-lactone
Basic information
- CAS
16625-20-0- Standard SMILES
COc1c([C@@]23CCN(C)[C@]4(CCC(=O)N4c4c(O)cccc42)C3=O)cc2c(c1OC)N(C)[C@@H]1C=C[C@@]34CCCN5CC[C@@]21[C@]53OC(=O)C4- InChIKey
SFSFAWRKKRGBKI-ZLEWMSNTSA-N- Molecular formula
- C37H40N4O7
- Average molar mass
- 652.7 g/mol
- Monoisotopic mass
- 652.28969963
Overview
Haplophytine is a member of carbazoles.
Names & identifiers
- Preferred name
- Aspidospermidin-21-oic acid, 3,4-didehydro-19-hydroxy-16,17-dimethoxy-1-methyl-15-((3aS,7R)-2,3,5,6-tetrahydro-11-hydroxy-4-methyl-1,13-dioxo-1H-3a,7-methanopyrrolo(1,2-a)(1,3)benzodiazocin-7(4H)-yl)-, gamma-lactone
- IUPAC
- (1S,12R)-12-[(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-18-oxo-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6,8,10-tetraen-9-yl]-7-hydroxy-15-methyl-5,15-diazatetracyclo[10.3.1.01,5.06,11]hexadeca-6(11),7,9-triene-4,16-dione
Names & synonyms
Haplophytine(+)-Haplophytine16625-20-0GMG37D1CWEDTXSID70331737Aspidospermidin-21-oic acid, 3,4-didehydro-19-hydroxy-16,17-dimethoxy-1-methyl-15-((3aS,7R)-2,3,5,6-tetrahydro-11-hydroxy-4-methyl-1,13-dioxo-1H-3a,7-methanopyrrolo(1,2-a)(1,3)benzodiazocin-7(4H)-yl)-, gamma-lactone(1S,12R)-12-[(1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-18-oxo-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-2,6,8,10-tetraen-9-yl]-7-hydroxy-15-methyl-5,15-diazatetracyclo[10.3.1.01,5.06,11]hexadeca-6(11),7,9-triene-4,16-dione(1S,12R)-12-((1S,4R,12R,16S)-7,8-dimethoxy-5-methyl-18-oxo-17-oxa-5,15-diazahexacyclo(13.4.3.01,16.04,12.06,11.012,16)docosa-2,6,8,10-tetraen-9-yl)-7-hydroxy-15-methyl-5,15-diazatetracyclo(10.3.1.01,5.06,11)hexadeca-6(11),7,9-triene-4,16-dione6-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-chromen-2-one6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-oneRefChem:145255DTXCID70282831
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Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,510
Related reactions
0 records
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Compound notes
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