2-[21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-3-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-24,27-bis(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]ethanoic acid

Systemtic Name: 2-[21-(2-azanyl-2-oxidanylidene-ethyl)-9-(3-azanylpropyl)-3-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-24,27-bis(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]ethanoic acid Openeye Name: 2-[21-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-24,27-dibenzyl-3-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]acetic acid CAS Name: 2-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-24,27-bis(phenylmethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]acetic acid IUPAC Name: 2-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-24,27-dibenzyl-3-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]acetic acid Traditional Name: 2-[21-(2-amino-2-keto-ethyl)-9-(3-aminopropyl)-24,27-dibenzyl-3-(4-hydroxybenzyl)-15-(1H-indol-3-ylmethyl)-6-isobutyl-12-isopropyl-2,5,8,11,14,17,20,23,26,29-decaketo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]acetic acid Formula: C67H85N13O14 MolecularWeight: 1296.4705

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CNC4=CC=CC=C43)CC(=O)O)CC(=O)N)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=C(C=C7)O

Isomeric SMILES

CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CNC4=CC=CC=C43)CC(=O)O)CC(=O)N)CC5=CC=CC=C5)CC6=CC=CC=C6)CC7=CC=C(C=C7)O

InChI

InChI=1S/C67H85N13O14/c1-37(2)29-47-59(86)78-53(32-41-23-25-43(81)26-24-41)67(94)80-28-14-22-54(80)65(92)77-49(31-40-17-9-6-10-18-40)61(88)73-48(30-39-15-7-5-8-16-39)60(87)75-51(34-55(69)82)62(89)76-52(35-56(83)84)63(90)74-50(33-42-36-70-45-20-12-11-19-44(42)45)64(91)79-57(38(3)4)66(93)71-46(21-13-27-68)58(85)72-47/h5-12,15-20,23-26,36-38,46-54,57,70,81H,13-14,21-22,27-35,68H2,1-4H3,(H2,69,82)(H,71,93)(H,72,85)(H,73,88)(H,74,90)(H,75,87)(H,76,89)(H,77,92)(H,78,86)(H,79,91)(H,83,84)