Methyl (6R,7bR,8aS)-1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylate
Grundinformationen
- CAS
118292-34-5- Standard-SMILES
COC(=O)[C@]1(C)NC2=C(C1=O)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O- InChIKey
AZVARJHZBXHUSO-DZQVEHCYSA-N- Summenformel
- C26H25N3O8
- Durchschnittliche Molmasse
- 507,5 g/mol
- Monoisotopische Masse
- 507,16416476
Überblick
duocarmycin A has been reported in Streptomyces with data available.
Namen und Bezeichner
- Bevorzugter Name
- Methyl (6R,7bR,8aS)-1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylate
- IUPAC
- methyl (1R,4R,12S)-4-methyl-3,7-dioxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),8-diene-4-carboxylate
- Englischer Name
- Duocarmycin A
- Summenformel
- C26H25N3O8
- Molmasse
- 507.496
Namen und Synonyme
duocarmycin a118292-34-5DC88-Amethyl (1R,4R,12S)-4-methyl-3,7-dioxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),8-diene-4-carboxylatePJV9990868DC-88ADTXSID40922656Cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylic acid, 1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl esterCYCLOPROPA(C)PYRROLO(3,2-E)INDOLE-6-CARBOXYLIC ACID, 1,2,4,5,6,7,8,8A-OCTAHYDRO-6-METHYL-4,7-DIOXO-2-((5,6,7-TRIMETHOXY-1H-INDOL-2-YL)CARBONYL)-, METHYL ESTER, (6R,7BR,8AS)-Cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylic acid, 1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (6R-(6alpha,7bR*,8aalpha))-Methyl (6R,7bR,8aS)-1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)cyclopropa(c)pyrrolo(3,2-e)indole-6-carboxylatemethyl (1R,4R,12S)-4-methyl-3,7-dioxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo(7.4.0.01,12.02,6)trideca-2(6),8-diene-4-carboxylate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 136 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 37
- Formalladung
- 0
- Komplexität
- 1.160
Physikochemische Eigenschaften
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- Soluble in DMSO
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Gefahrenhinweise
Regulatory Information
Cyclopropacpyrrolo3,2-eindole-6-carboxylic acid, 1,2,4,5,6,7,8,8a-octahydro-6-methyl-4,7-dioxo-2-(5,6,7-trimethoxy-1H-indol-2-yl)carbonyl-, methyl ester, (6R,7bR,8aS)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Chemical substances, produced by microorganisms, inhibiting or preventing the proliferation of neoplasms.
A class of drugs that differs from other alkylating agents used clinically in that they are monofunctional and thus unable to cross-link cellular macromolecules. Among their common properties are a requirement for metabolic activation to intermediates with antitumor efficacy and the presence in their chemical structures of N-methyl groups, that after metabolism, can covalently modify cellular DNA. The precise mechanisms by which each of these drugs acts to kill tumor cells are not completely understood. (From AMA, Drug Evaluations Annual, 1994, p2026)
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