Disodium 2-[(2R,5S,8S,11S,14S,17R)-17-(1H-Indol-3-Ylmethyl)-14-(2-Methylpropyl)-8-(2-Oxido-2-Oxoethyl)-3,6,9,12,15,18-Hexaoxo-5-[2-Oxo-2-(4-Phenylpiperazin-1-Yl)Ethyl]-11-Thiophen-2-Yl-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetate
[CAS# 157380-72-8]

Identification

• Name: Disodium 2-[(2R,5S,8S,11S,14S,17R)-17-(1H-Indol-3-Ylmethyl)-14-(2-Methylpropyl)-8-(2-Oxido-2-Oxoethyl)-3,6,9,12,15,18-Hexaoxo-5-[2-Oxo-2-(4-Phenylpiperazin-1-Yl)Ethyl]-11-Thiophen-2-Yl-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetate
• Synonyms: Disodium 2-[(2R,5S,8S,11S,14S,17R)-17-(1H-Indol-3-Ylmethyl)-14-Isobutyl-8-(2-Oxido-2-Oxo-Ethyl)-3,6,9,12,15,18-Hexaoxo-5-[2-Oxo-2-(4-Phenylpiperazin-1-Yl)Ethyl]-11-(2-Thienyl)-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetate; Disodium 2-[(2R,5S,8S,11S,14S,17R)-17-(1H-Indol-3-Ylmethyl)-14-Isobutyl-8-(2-Oxido-2-Oxoethyl)-3,6,9,12,15,18-Hexaoxo-5-[2-Oxo-2-(4-Phenyl-1-Piperazinyl)Ethyl]-11-(2-Thienyl)-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetate; Disodium 2-[(2R,5S,8S,11S,14S,17R)-17-(1H-Indol-3-Ylmethyl)-14-Isobutyl-3,6,9,12,15,18-Hexaketo-8-(2-Keto-2-Oxido-Ethyl)-5-[2-Keto-2-(4-Phenylpiperazin-1-Yl)Ethyl]-11-(2-Thienyl)-1,4,7,10,13,16-Hexazacyclooctadec-2-Yl]Acetate
• Molecular Formula: C₄₅H₅₁N₉Na₂O₁₁S
• Molecular Weight: 971.99
• CAS Registry Number: 157380-72-8
• SMILES: [C@H]1(NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC([O-])=O)C2=CC=CS2)CC(C)C)CC3=C[NH]C4=C3C=CC=C4)CC([O-])=O)CC(=O)N5CCN(CC5)C6=CC=CC=C6.[Na+].[Na+]
• InChI: 1S/C45H53N9O11S.2Na/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35;;/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59);;/q;2*+1/p-2/t30-,31+,32-,33+,34-,39+;;/m0../s1
• InChIKey: UWHBIISPHYTOGL-PFSAEEMXSA-L

Properties

• Boiling point: 1421.4°C at 760 mmHg (Cal.)
• Flash point: 813.4°C (Cal.)