7-i-Propoxy-7-demethoxymitomycin B

HCID 57575

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Basic information

CAS: 99901-08-3
Standard SMILES: CO[C@]12C3C(CN1C1=C(C(=O)C(OC(C)C)=C(C)C1=O)[C@H]2COC(N)=O)N3C
InChIKey: KFPYVXVZHSDPFY-LWBGYFDBSA-N
Molecular formula: C19H25N3O6
Average molar mass: 391.4 g/mol
Monoisotopic mass: 391.17433553

Names & identifiers

Preferred name: 7-i-Propoxy-7-demethoxymitomycin B
IUPAC: [(7R,8S)-7-methoxy-5,12-dimethyl-10,13-dioxo-11-propan-2-yloxy-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

Names & synonyms

7-i-Propoxy-7-demethoxymitomycin B1a,6-Dimethyl-9-(hydroxymethyl)-7-isopropoxymitosane carbamate99901-08-3Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-1,5-dimethyl-8-(hydroxymethyl)-8a-methoxy-6-isopropoxy-, carbamateRefChem:310884DTXSID30912405{(8S,8aR)-8a-Methoxy-1,5-dimethyl-4,7-dioxo-6-[(propan-2-yl)oxy]-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate{8a-Methoxy-1,5-dimethyl-4,7-dioxo-6-[(propan-2-yl)oxy]-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl hydrogen carbonimidate

Database identifiers

CAS: 99901-08-3
PubChem CID: 57575
DTXSID: DTXSID30912405

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 111 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 28
Formal charge: 0
Complexity: 847

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