Carbetocin

Molecular Formula: C45H69N11O12S


InChI: InChI=1/C45H69N11O12S/c1-6-25(4)38-44(67)50-28(15-16-34(46)58)40(63)51-30(21-35(47)59)41(64)53-31(23-69-18-8-10-37(61)55(5)33(43(66)54-38)20-26-11-13-27(57)14-12-26)45(68)56-17-7-9-32(56)42(65)52-29(19-24(2)3)39(62)49-22-36(48)60/h11-14,24-25,28-33,38,57H,6-10,15-23H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,63)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1/f/h49-54H,46-48H2

InChIKey: InChIKey=SMMBGKXBHJTULT-AROKKSHWDE
SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCCCC(=O)N(C(C(=O)N1)CC2=CC=C(C=C2)O)C)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Names:
    Carbetocino [INN-Spanish]
    Carbetocinum [INN-Latin]
    Carbetocin [BAN:INN]
    Carbetocin
    EINECS 253-312-6
    (2S)-1-[(3S,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-hydroxyphenyl)methyl]-16-methyl-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]-N-[(1S)-1-(carbamoylmethylcarbamoyl)-3-methyl-butyl]pyrrolidine-2-carboxamide
    1-Buttersaeure-2-(3-(4-methoxyphenyl)-L-alanin)oxytocin
    1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocin
    1-Carbaoxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-
    1-Carboxytocin, 1-butanoic acid-2-(O-methyl-L-tyrosine)-
    37025-55-1

Registries:
    PubChem CID 71715
    PubChem ID 213985