Basic information
- CAS
72915-18-5- Standard SMILES
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CC(C)(C)SSCC(C(=O)N2CCCC2C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O- InChIKey
IXUFUMDBJRZGLO-UHFFFAOYSA-N- Molecular formula
- C44H68N12O12S2
- Average molar mass
- 1,021.2 g/mol
- Monoisotopic mass
- 1,020.452108
Names & identifiers
- Preferred name
- Oxytocin, 1-desaminopenicillamyl-orn(8)-
- IUPAC
- N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
- English name
- oxytocin, 1-desaminopenicillamyl-Orn(8)-
- Molecular formula
- C44H68N12O12S2
- Molecular weight
- 1021.21392
Names & synonyms
dPOVT72915-18-51-Deaminopenicillamyl-8-orn-oxytocinOxytocin, 1-desaminopenicillamyl-orn(8)-Oxytocin, 1-desaminopenicillamyl-ornithine(8)-RefChem:169124N-[5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide1-(3-Mercapto-3-methylbutanoic acid)-8-L-ornithineoxytocinOxytocin, 1-(3-mercapto-3-methylbutanoic acid)-8-L-ornithine-
Database identifiers
- CAS
72915-18-5- PubChem CID
- 175268
Properties
Computed structural properties
- XLogP
- -3.1
- Topological polar surface area
- 450 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 18
- Heavy atoms
- 70
- Formal charge
- 0
- Complexity
- 1,900
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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