Aspartocin

Molecular Formula: C₄₂H₆₄N₁₂O₁₂S₂

InChI: InChI=1/C42H64N12O12S2/c1-5-21(4)34-41(65)51-28(16-32(45)57)37(61)49-27(15-31(44)56)38(62)52-29(19-68-67-18-24(43)35(59)48-26(39(63)53-34)14-22-8-10-23(55)11-9-22)42(66)54-12-6-7-30(54)40(64)50-25(13-20(2)3)36(60)47-17-33(46)58/h8-11,20-21,24-30,34,55H,5-7,12-19,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t21-,24-,25-,26-,27-,28-,29?,30u,34?/m0/s1/f/h47-53H,44-46H2

InChIKey: InChIKey=VIFAMMRBZBWEID-GZAPOYFMDY
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N

Names:
    Aspartocina [INN-Spanish]
    Aspartocine [INN-French]
    Aspartocinum [INN-Latin]
    Aspartocin [USAN:INN]
    Aspartocin
    A 8999
    Oxytocin, 4-L-asparagine-
    1-[(7S,10S,16S,19S)-19-amino-13-[(2S)-butan-2-yl]-7,10-bis(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-(carbamoylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide
    1402-89-7
    4-Asparagine oxytocin
    4117-65-1

Registries:
    PubChem CID 68625
    PubChem ID 210749