Structural Complex
Chemical ID: A1E3V
IUPAC Name: [(4S,6S,7R,8S)-7,11-dimethoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C=CC(=O)C2=C1CC1[C@H]3N[C@H]3CN21
InChI: InChI=1S/C11H10N2O2/c14-8-1-2-9(15)11-5(8)3-7-10-6(12-10)4-13(7)11/h1-2,6-7,10,12H,3-4H2/t6-,7-,10-/m0/s1
InChI Key: MCKMMGGGSZJLHO-BYULHYEWSA-N
Physiochemical Descriptor:
Formula: C17 H21 N3 O6
Molecular weight: 363.365
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 8
Heavy Atoms: 26
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C17H21N3O6/c1-7-12(21)11-10(13(22)14(7)24-3)8(6-26-16(18)23)17(25-4)15-9(19(15)2)5-20(11)17/h8-9,15H,5-6H2,1-4H3,(H2,18,23)/t8-,9+,15+,17-,19-/m1/s1
InChIKey InChI 1.06 FMMDHGNWABITNT-IOZOJMIFSA-N
SMILES_CANONICAL CACTVS 3.385 COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@H]4[C@H](CN23)N4C)C1=O
SMILES CACTVS 3.385 COC1=C(C)C(=O)C2=C([CH](COC(N)=O)[C]3(OC)[CH]4[CH](CN23)N4C)C1=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4C)OC
SMILES OpenEye OEToolkits 2.0.7 CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4C)OC
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