4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxidanylidene-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid

Systemtic Name: 4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxidanylidene-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid Openeye Name: 4-[[(6S,6aS)-5-allyloxycarbonyl-2-methoxy-11-oxo-6-tetrahydropyran-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid CAS Name: 4-[[(6S,6aS)-2-methoxy-6-(2-oxanyloxy)-11-oxo-5-[oxo(prop-2-enoxy)methyl]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid IUPAC Name: 4-[[(6S,6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-prop-2-enoxycarbonyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid Traditional Name: 4-[[(6S,6aS)-5-allyloxycarbonyl-11-keto-2-methoxy-6-tetrahydropyran-2-yloxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyric acid Formula: C26H34N2O9 MolecularWeight: 518.55616

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=O)N3CCCC3C(N2C(=O)OCC=C)OC4CCCCO4)OCCCC(=O)O

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=O)N3CCC[C@H]3[C@@H](N2C(=O)OCC=C)OC4CCCCO4)OCCCC(=O)O

InChI

InChI=1S/C26H34N2O9/c1-3-12-36-26(32)28-19-16-21(34-14-7-9-22(29)30)20(33-2)15-17(19)24(31)27-11-6-8-18(27)25(28)37-23-10-4-5-13-35-23/h3,15-16,18,23,25H,1,4-14H2,2H3,(H,29,30)/t18-,23?,25-/m0/s1