[(1As,8s,8ar,8bs)-6-amino-1-({(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-yl}carbonyl)-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate

HCID 285702

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Basic information

CAS: 39080-93-8
Standard SMILES: CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@H]1[C@@H]2N1C(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
InChIKey: STDFUALJDZXYNX-DOOQSPMCSA-N
Molecular formula: C31H34N6O8S
Average molar mass: 650.7 g/mol
Monoisotopic mass: 650.21588324

Names & identifiers

Preferred name: [(1As,8s,8ar,8bs)-6-amino-1-({(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-yl}carbonyl)-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
IUPAC: [(4S,6S,7R,8S)-11-amino-5-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

Names & synonyms

39080-93-8Mitomycin C-Penicillin G[(1as,8s,8ar,8bs)-6-amino-1-({(2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-yl}carbonyl)-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamateNSC143097MITOMYCIN + PENICILLIN GMitomycin-Penicillin GDTXSID90301396NSC-143097{(1aS,8S,8aR,8bS)-6-Amino-1-[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl}methyl carbamateAcetamide,4,7,8,8a,8b-hexahydro-8-(hydroxymethyl)-8a.alpha.-methoxy-5-methyl-4,7-dioxoazirino[2',3':3,4]pyrrolo[1,2-a]indol-1(2H)-yl]carbonyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]-2-phenyl-, carbamate (ester)

Database identifiers

CAS: 39080-93-8
PubChem CID: 285702

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 220 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 11
Rotatable bonds: 8
Heavy atoms: 46
Formal charge: 0
Complexity: 1,540

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