Oxytocin acetate - ≥95% , CAS No.6233-83-6

CAS: 6233-83-6 Cat. No.: O409461 Molecular Weight: 1067.24 EC Number: 228-347-5 PubChem CID: 12004215

GRADE & PURITY ≥95%

Synonyms

Oxytocin, monoacetate (salt) | AT13256 | Orasthin; Ossitocina | Q27260257 | DSZOEVVLZMNAEH-BXUJZNQYSA-N | 4NR672T8NL | NCGC00166145-02 | EINECS 228-347-5 | OXYTOCIN, ACETATE (1:1) | DTXCID9026552 | CCG-270627 | acetic acid;(2S)-1-[(4R,7S,10S,13S,16S,19R)-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Oxytocin, monoacetate (salt) | AT13256 | Orasthin; Ossitocina | Q27260257 | DSZOEVVLZMNAEH-BXUJZNQYSA-N | 4NR672T8NL | NCGC00166145-02 | EINECS 228-347-5 | OXYTOCIN, ACETATE (1:1) | DTXCID9026552 | CCG-270627 | acetic acid;(2S)-1-[(4R, 7S, 10S, 13S, 16S, 19R)-

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197841
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197841
• Canonical Smiles: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O
• IUPAC Name: acetic acid;(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-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• InChIKey: DSZOEVVLZMNAEH-BXUJZNQYSA-N
• INCHI: 1S/C43H66N12O12S2.C2H4O2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59;1-2(3)4/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64);1H3,(H,3,4)/t22-,25-,26-,27-,28-,29-,30-,31-,35-;/m0./s1
• Isomeric SMILES: CC[C@H](C)[C@H]1C(=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)NCC(=O)N)CC(=O)N)CCC(=O)N.CC(=O)O
• Alternate CAS: 50-56-6
• PubChem CID: 12004215
• Molecular Weight: 1067.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Cyclic peptides Leucine and derivatives Proline and derivatives N-acyl-alpha amino acids and derivatives Macrolactams Alpha amino acid amides Pyrrolidinecarboxamides N-acylpyrrolidines 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Benzene and substituted derivatives Tertiary carboxylic acid amides Secondary carboxylic acid amides Primary carboxylic acid amides Organic disulfides Lactams Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Organic oxides Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alpha-oligopeptide - Cyclic alpha peptide - Leucine or derivatives - N-acyl-alpha amino acid or derivatives - Proline or derivatives - Macrolactam - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Fatty acyl - Fatty amide - N-acyl-amine - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Primary carboxylic acid amide - Lactam - Organic disulfide - Amino acid or derivatives - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Primary amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 1067.200 g/mol
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 17
• Exact Mass: 1066.46 Da
• Monoisotopic Mass: 1066.46 Da
• Topological Polar Surface Area: 487.000 Ų
• Heavy Atom Count: 73
• Formal Charge: 0
• Complexity: 1900.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3