Oxytocin, malamidic acid(5-beta)-
Basic information
- CAS
83281-46-3- Standard SMILES
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)OC(=O)C(CCC(N)=O)NC1=O- InChIKey
WMKKPLUNPLSYJR-UHFFFAOYSA-N- Molecular formula
- C43H65N11O13S2
- Average molar mass
- 1,008.2 g/mol
- Monoisotopic mass
- 1,007.42047352
Names & identifiers
- Preferred name
- Oxytocin, malamidic acid(5-beta)-
- IUPAC
- 1-[10-amino-2-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-16-butan-2-yl-13-[(4-hydroxyphenyl)methyl]-3,11,14,17,20-pentaoxo-1-oxa-7,8-dithia-4,12,15,18-tetrazacycloicosane-5-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
- English name
- oxytocin, malamidic acid(5-beta)-
- Molecular formula
- C43H65N11O13S2
- Molecular weight
- 1008.1721
Names & synonyms
5-Bma-oxytocinOxytocin, malamidic acid(5-beta)-5-beta-Malamidic acid-oxytocin83281-46-3Oxytocin, 5-(4-amino-4-oxo-L-2-hydroxybutanoic acid)-RefChem:169156Oxytocin, 5-(4-amino-4-oxo-L-2-hydroxybutanoic acid)- (9CI)1-[10-amino-2-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-16-butan-2-yl-13-[(4-hydroxyphenyl)methyl]-3,11,14,17,20-pentaoxo-1-oxa-7,8-dithia-4,12,15,18-tetrazacycloicosane-5-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Database identifiers
- CAS
83281-46-3- PubChem CID
- 196247
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 447 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 17
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,870
Physicochemical properties
- Boiling point
- 1517.9 · 1517.9±65.0 °C(Predicted)
- Density
- 1.279 · 1.279±0.06 g/cm3(Predicted)
- pka
- 9.9 · 9.90±0.15(Predicted)
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Compound notes
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