3-[3-[2-(2-aminophenyl)-2-oxidanylidene-ethyl]-24-(3-azanylpropyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,30,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid

Systemtic Name: 3-[3-[2-(2-aminophenyl)-2-oxidanylidene-ethyl]-24-(3-azanylpropyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,30,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid Openeye Name: 3-[3-[2-(2-aminophenyl)-2-oxo-ethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,30,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid CAS Name: 3-[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,30,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid IUPAC Name: 3-[3-[2-(2-aminophenyl)-2-oxoethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-9-(hydroxymethyl)-18,30,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid Traditional Name: 3-[3-[2-(2-aminophenyl)-2-keto-ethyl]-24-(3-aminopropyl)-15,21-bis(carboxymethyl)-2,5,8,11,14,17,20,23,26,29-decaketo-18,30,31-trimethyl-9-methylol-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butyric acid Formula: C44H63N11O19 MolecularWeight: 1050.03332

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC1=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C2=CC=CC=C2N)C

Isomeric SMILES

CC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC1=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C2=CC=CC=C2N)C

InChI

InChI=1S/C44H63N11O19/c1-19(12-33(60)61)36-43(72)54-28(13-30(57)23-8-5-6-9-24(23)46)44(73)74-22(4)20(2)37(66)47-16-31(58)50-25(10-7-11-45)40(69)53-27(15-35(64)65)41(70)49-21(3)38(67)52-26(14-34(62)63)39(68)48-17-32(59)51-29(18-56)42(71)55-36/h5-6,8-9,19-22,25-29,36,56H,7,10-18,45-46H2,1-4H3,(H,47,66)(H,48,68)(H,49,70)(H,50,58)(H,51,59)(H,52,67)(H,53,69)(H,54,72)(H,55,71)(H,60,61)(H,62,63)(H,64,65)