(phenylmethyl) N-[(3S,6S,9R)-3-[(1R,2R)-2-[(3S,6S,9S)-5,8-bis(oxidanylidene)-9-(phenylmethoxycarbonylamino)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-1,2-bis(oxidanyl)ethyl]-5,8-bis(oxidanylidene)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]carbamate

Systemtic Name: (phenylmethyl) N-[(3S,6S,9R)-3-[(1R,2R)-2-[(3S,6S,9S)-5,8-bis(oxidanylidene)-9-(phenylmethoxycarbonylamino)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-1,2-bis(oxidanyl)ethyl]-5,8-bis(oxidanylidene)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]carbamate Openeye Name: benzyl N-[(3S,6S,9R)-3-[(1R,2R)-2-[(3S,6S,9S)-9-(benzyloxycarbonylamino)-6-isopropyl-5,8-dioxo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-1,2-dihydroxy-ethyl]-6-isopropyl-5,8-dioxo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]carbamate CAS Name: N-[(3S,6S,9R)-3-[(1R,2R)-2-[(3S,6S,9S)-5,8-dioxo-9-(phenylmethoxycarbonylamino)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-1,2-dihydroxyethyl]-5,8-dioxo-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]carbamic acid (phenylmethyl) ester IUPAC Name: benzyl N-[(3S,6S,9R)-3-[(1R,2R)-2-[(3S,6S,9S)-5,8-dioxo-9-(phenylmethoxycarbonylamino)-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-1,2-dihydroxyethyl]-5,8-dioxo-6-propan-2-yl-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]carbamate Traditional Name: N-[(3S,6S,9R)-3-[(1R,2R)-2-[(3S,6S,9S)-9-(benzyloxycarbonylamino)-6-isopropyl-5,8-diketo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-1,2-dihydroxy-ethyl]-6-isopropyl-5,8-diketo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]carbamic acid benzyl ester Formula: C54H68N6O12 MolecularWeight: 993.15072

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1C(=O)NC(CC2=CC=C(C=C2)OCCCC(C(=O)N1)NC(=O)OCC3=CC=CC=C3)C(C(C4CC5=CC=C(C=C5)OCCCC(C(=O)NC(C(=O)N4)C(C)C)NC(=O)OCC6=CC=CC=C6)O)O

Isomeric SMILES

CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCCC[C@H](C(=O)N1)NC(=O)OCC3=CC=CC=C3)[C@H]([C@@H]([C@@H]4CC5=CC=C(C=C5)OCCC[C@@H](C(=O)N[C@H](C(=O)N4)C(C)C)NC(=O)OCC6=CC=CC=C6)O)O

InChI

InChI=1S/C54H68N6O12/c1-33(2)45-51(65)55-43(29-35-19-23-39(24-20-35)69-27-11-17-41(49(63)59-45)57-53(67)71-31-37-13-7-5-8-14-37)47(61)48(62)44-30-36-21-25-40(26-22-36)70-28-12-18-42(50(64)60-46(34(3)4)52(66)56-44)58-54(68)72-32-38-15-9-6-10-16-38/h5-10,13-16,19-26,33-34,41-48,61-62H,11-12,17-18,27-32H2,1-4H3,(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,63)(H,60,64)/t41-,42+,43-,44-,45-,46-,47+,48+/m0/s1