2-[(6S,9S,18S,21S)-6-(1H-indol-3-ylmethyl)-9,21-dimethyl-4,7,10,13,16,19,22-heptakis(oxidanylidene)-1,3-dioxa-5,8,11,14,17,20-hexazacyclodocos-18-yl]ethanoic acid

Systemtic Name: 2-[(6S,9S,18S,21S)-6-(1H-indol-3-ylmethyl)-9,21-dimethyl-4,7,10,13,16,19,22-heptakis(oxidanylidene)-1,3-dioxa-5,8,11,14,17,20-hexazacyclodocos-18-yl]ethanoic acid Openeye Name: 2-[(6S,9S,18S,21S)-6-(1H-indol-3-ylmethyl)-9,21-dimethyl-4,7,10,13,16,19,22-heptaoxo-1,3-dioxa-5,8,11,14,17,20-hexazacyclodocos-18-yl]acetic acid CAS Name: 2-[(6S,9S,18S,21S)-6-(1H-indol-3-ylmethyl)-9,21-dimethyl-4,7,10,13,16,19,22-heptaoxo-1,3-dioxa-5,8,11,14,17,20-hexazacyclodocos-18-yl]acetic acid IUPAC Name: 2-[(6S,9S,18S,21S)-6-(1H-indol-3-ylmethyl)-9,21-dimethyl-4,7,10,13,16,19,22-heptaoxo-1,3-dioxa-5,8,11,14,17,20-hexazacyclodocos-18-yl]acetic acid Traditional Name: 2-[(6S,9S,18S,21S)-6-(1H-indol-3-ylmethyl)-4,7,10,13,16,19,22-heptaketo-9,21-dimethyl-1,3-dioxa-5,8,11,14,17,20-hexazacyclodocos-18-yl]acetic acid Formula: C27H33N7O11 MolecularWeight: 631.59122

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)OCOC(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)C)CC(=O)O

Isomeric SMILES

C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)OCOC(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)CC(=O)O

InChI

InChI=1S/C27H33N7O11/c1-13-23(39)30-10-20(35)29-11-21(36)33-19(8-22(37)38)25(41)32-14(2)26(42)44-12-45-27(43)34-18(24(40)31-13)7-15-9-28-17-6-4-3-5-16(15)17/h3-6,9,13-14,18-19,28H,7-8,10-12H2,1-2H3,(H,29,35)(H,30,39)(H,31,40)(H,32,41)(H,33,36)(H,34,43)(H,37,38)/t13-,14-,18-,19-/m0/s1