oxytocin, des-GlyNH2(9)-
(2S)-2-[[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
Also Known As: Oxgnh2|9-De-gly-NH2-oxytocin|Oxytocin, 9-deglycinamide-|Oxytocin, des-glynh2(9)-|Oxytocin, desglycinamide(9)-|KST-1A9490|Oxytocin,9-deglycinamide- (9CI)|1-{[(4r,7s,10s,16s,19r)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2s)-butan-2-yl]-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-l-prolyl-l-leucine|(2S)-2-[[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
| Molecular Formula | C41H62N10O12S2 |
|---|---|
| Molecular Weight | 950.399 g/mol |
| LogP | -3.5 |
| Topological Polar Surface Area | 415.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 15 |
| Exact Mass | 950.399 |
| Monoisotopic Mass | 950.399 |
| Heavy Atoms | 65 |
| Complexity | 1730.0 |
Chemical Identifiers
| CAS Number | 7154-11-2 |
|---|---|
| SMILES | CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)O)CC(=O)N)CCC(=O)N |
| InChIKey | NWKVBDZGFXQDSB-NDQLTIBASA-N |
Product Overview
oxytocin, des-GlyNH2(9)- (CAS 7154-11-2), with molecular formula C41H62N10O12S2 and molecular weight 950.399 g/mol. IUPAC: (2S)-2-[[(2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.