1-({(4R,7S,10S,13R,16S,19R)-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-Benzyl-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaoxo-19-[(L-Seryl-L-Alanyl)Amino]-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosa N-4-Yl}Carbonyl)-L-Prolyl-N⁵-(Diaminomethylene)-L-Ornithylglycinamide
[CAS# 115699-80-4]

Identification

• Name: 1-({(4R,7S,10S,13R,16S,19R)-7-(2-Amino-2-Oxoethyl)-10-(3-Amino-3-Oxopropyl)-13-Benzyl-16-(4-Hydroxybenzyl)-6,9,12,15,18-Pentaoxo-19-[(L-Seryl-L-Alanyl)Amino]-1,2-Dithia-5,8,11,14,17-Pentaazacycloicosa N-4-Yl}Carbonyl)-L-Prolyl-N⁵-(Diaminomethylene)-L-Ornithylglycinamide
• Synonyms: Arginine vasopressin, ser-ala-; Argipressin, ser-ala-
• Molecular Formula: C₅₂H₇₅N₁₇O₁₅S₂
• Molecular Weight: 1242.39
• CAS Registry Number: 115699-80-4
• SMILES: O=C(N)CNC(=O)[C@@H](NC(=O)[C@H]4N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C)CSSC1)Cc2ccc(O)cc2)Cc3ccccc3)CCC(=O)N)CC(=O)N)CCC4)CCC/N=C(\N)N
• InChI: 1S/C52H75N17O15S2/c1-26(61-43(76)30(53)23-70)42(75)67-36-24-85-86-25-37(51(84)69-18-6-10-38(69)50(83)63-31(9-5-17-59-52(57)58)44(77)60-22-41(56)74)68-48(81)35(21-40(55)73)66-45(78)32(15-16-39(54)72)62-46(79)33(19-27-7-3-2-4-8-27)64-47(80)34(65-49(36)82)20-28-11-13-29(71)14-12-28/h2-4,7-8,11-14,26,30-38,70-71H,5-6,9-10,15-25,53H2,1H3,(H2,54,72)(H2,55,73)(H2,56,74)(H,60,77)(H,61,76)(H,62,79)(H,63,83)(H,64,80)(H,65,82)(H,66,78)(H,67,75)(H,68,81)(H4,57,58,59)/t26-,30-,31-,32-,33+,34-,35-,36-,37-,38-/m0/s1
• InChIKey: ORJCJGOLDFBQMQ-ZVHOUGBKSA-N

Properties

• Density: 1.6g/cm³ (Cal.)
• Refractive index: 1.719 (Cal.)