Oxytocin, 9 alpha-aminoacetonitrile-
Basic information
- CAS
82031-30-9- Standard SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC#N)[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O- InChIKey
XDXBFPAKMVJDIO-XGHPPNFLSA-N- Molecular formula
- C43H64N12O11S2
- Average molar mass
- 989.2 g/mol
- Monoisotopic mass
- 988.42589325
Names & identifiers
- Preferred name
- Oxytocin, 9 alpha-aminoacetonitrile-
- IUPAC
- (2S)-1-[(4R,7S,10S,13S,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]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide
- English name
- oxytocin, 9 alpha-aminoacetonitrile-
- Molecular formula
- C43H64N12O11S2
- Molecular weight
- 989.17
Names & synonyms
9-Glycn-oxytocinOxytocin, 9-Glycn-Oxytocin, 9 alpha-aminoacetonitrile-82031-30-9RefChem:1691359 alpha-aminoacetonitrile-oxytocin9alpha-Aminoacetonitrile-oxytocin8-(N-(Cyanomethyl)-L-leucinamide)-9-deglycinamideoxytocinOxytocin, 8-(N-(cyanomethyl)-L-leucinamide)-9-deglycinamide-Oxytocin, 8-[N-(cyanomethyl)-L-leucinamide]-9-deglycinamide- (9CI)
Database identifiers
- CAS
82031-30-9- PubChem CID
- 129010992
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 436 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 16
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,890
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Compound notes
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