2-[(3S,6S,9S,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-azanylethyl)-21-(2-azanyl-2-oxidanylidene-ethyl)-18-(carboxymethyl)-12-(1H-indol-3-ylmethyl)-34-methyl-33-[[(2R)-2-[(7-methyl-3-oxidanyl-nonanoyl)amino]-3-oxidanyl-propanoyl]amino]-2,5,8,11,14,17,20,23,26,29,32-undecakis(oxidanylidene)-3-(phenylmethyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]ethanoic acid

Systemtic Name: 2-[(3S,6S,9S,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-azanylethyl)-21-(2-azanyl-2-oxidanylidene-ethyl)-18-(carboxymethyl)-12-(1H-indol-3-ylmethyl)-34-methyl-33-[[(2R)-2-[(7-methyl-3-oxidanyl-nonanoyl)amino]-3-oxidanyl-propanoyl]amino]-2,5,8,11,14,17,20,23,26,29,32-undecakis(oxidanylidene)-3-(phenylmethyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]ethanoic acid Openeye Name: 2-[(3S,6S,9S,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxo-ethyl)-3-benzyl-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methyl-nonanoyl)amino]propanoyl]amino]-12-(1H-indol-3-ylmethyl)-9-isopropyl-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid CAS Name: 2-[(3S,6S,9S,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methyl-1-oxononyl)amino]-1-oxopropyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-3-(phenylmethyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid IUPAC Name: 2-[(3S,6S,9S,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-oxoethyl)-3-benzyl-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methylnonanoyl)amino]propanoyl]amino]-12-(1H-indol-3-ylmethyl)-34-methyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid Traditional Name: 2-[(3S,6S,9S,12S,18R,21R,27S,30R,33S,34R)-6,30-bis(2-aminoethyl)-21-(2-amino-2-keto-ethyl)-3-benzyl-18-(carboxymethyl)-33-[[(2R)-3-hydroxy-2-[(3-hydroxy-7-methyl-nonanoyl)amino]propanoyl]amino]-12-(1H-indol-3-ylmethyl)-9-isopropyl-2,5,8,11,14,17,20,23,26,29,32-undecaketo-34-methyl-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotetratriacont-27-yl]acetic acid Formula: C66H96N16O21 MolecularWeight: 1449.56304

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCC(CC(=O)NC(CO)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC1=O)CCN)CC(=O)O)CC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)C(C)C)CCN)CC4=CC=CC=C4)C)O

Isomeric SMILES

CCC(C)CCCC(CC(=O)N[C@H](CO)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)O)CC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)C(C)C)CCN)CC4=CC=CC=C4)C)O

InChI

InChI=1S/C66H96N16O21/c1-6-34(4)13-12-16-38(84)25-50(86)75-48(32-83)63(99)82-56-35(5)103-66(102)47(23-36-14-8-7-9-15-36)80-60(96)42(20-22-68)76-64(100)55(33(2)3)81-62(98)43(24-37-29-70-40-18-11-10-17-39(37)40)73-51(87)30-71-58(94)46(28-54(91)92)79-61(97)44(26-49(69)85)74-52(88)31-72-57(93)45(27-53(89)90)78-59(95)41(19-21-67)77-65(56)101/h7-11,14-15,17-18,29,33-35,38,41-48,55-56,70,83-84H,6,12-13,16,19-28,30-32,67-68H2,1-5H3,(H2,69,85)(H,71,94)(H,72,93)(H,73,87)(H,74,88)(H,75,86)(H,76,100)(H,77,101)(H,78,95)(H,79,97)(H,80,96)(H,81,98)(H,82,99)(H,89,90)(H,91,92)/t34?,35-,38?,41-,42+,43+,44-,45+,46-,47+,48-,55+,56+/m1/s1