tert-butyl 2-[(3S,6R,9S,12S,15R,18S,21S)-21-[3-[bis(4-methoxyphenyl)methylamino]-3-oxidanylidene-propyl]-3-[(2S)-butan-2-yl]-18-methyl-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]ethanoate

Systemtic Name: tert-butyl 2-[(3S,6R,9S,12S,15R,18S,21S)-21-[3-[bis(4-methoxyphenyl)methylamino]-3-oxidanylidene-propyl]-3-[(2S)-butan-2-yl]-18-methyl-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octakis(oxidanylidene)-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]ethanoate Openeye Name: tert-butyl 2-[(3S,6R,9S,12S,15R,18S,21S)-21-[3-[bis(4-methoxyphenyl)methylamino]-3-oxo-propyl]-6,15-diisobutyl-12-isopropyl-18-methyl-3-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate CAS Name: 2-[(3S,6R,9S,12S,15R,18S,21S)-21-[3-[bis(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-[(2S)-butan-2-yl]-18-methyl-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(3S,6R,9S,12S,15R,18S,21S)-21-[3-[bis(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-[(2S)-butan-2-yl]-18-methyl-6,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate Traditional Name: 2-[(3S,6R,9S,12S,15R,18S,21S)-21-[3-[bis(4-methoxyphenyl)methylamino]-3-keto-propyl]-6,15-diisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaketo-18-methyl-3-[(1S)-1-methylpropyl]-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid tert-butyl ester Formula: C68H108N8O14 MolecularWeight: 1261.63032

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)CC)CC(C)C)CC(=O)OC(C)(C)C)C(C)C)CC(C)C)C)CCC(=O)NC(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC

Isomeric SMILES

CCCCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)[C@@H](C)CC)CC(C)C)CC(=O)OC(C)(C)C)C(C)C)CC(C)C)C)CCC(=O)NC(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C68H108N8O14/c1-16-18-19-20-21-22-23-24-25-26-50-39-56(78)70-51(35-36-55(77)74-60(46-27-31-48(87-14)32-28-46)47-29-33-49(88-15)34-30-47)62(81)69-45(10)61(80)71-52(37-41(3)4)64(83)75-58(43(7)8)66(85)73-54(40-57(79)90-68(11,12)13)63(82)72-53(38-42(5)6)65(84)76-59(44(9)17-2)67(86)89-50/h27-34,41-45,50-54,58-60H,16-26,35-40H2,1-15H3,(H,69,81)(H,70,78)(H,71,80)(H,72,82)(H,73,85)(H,74,77)(H,75,83)(H,76,84)/t44-,45-,50?,51-,52+,53+,54-,58-,59-/m0/s1