Dicarbaoxytocin
TL;DR: Dicarbaoxytocin (CAS 7154-12-3) is a chemical compound with molecular formula C45H70N12O12 and molecular weight 970.52 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-1-[(2S,8S,11S,14S,19S)-19-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Also Known As: Dicarbaoxytocin, 1,6-Dicarbaoxytocin, Oxytocin, 1,6-dicarba-, KST-1A9491, (1,6alpha,alpha'-Diaminosuberic acid)oxytocin
| Molecular Formula | C45H70N12O12 |
|---|---|
| Molecular Weight | 970.52 g/mol |
| LogP | -1.8 |
| Topological Polar Surface Area | 400.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 17 |
| Exact Mass | 970.5236 |
| Heavy Atoms | 69 |
| Complexity | 1860.0 |
Chemical Identifiers
| CAS Number | 7154-12-3 |
|---|---|
| SMILES | CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[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 |
| InChIKey | JLEPSDCBZXQFSL-SHEQQOOASA-N |
Product Overview
Dicarbaoxytocin (CAS 7154-12-3), with molecular formula C45H70N12O12 and molecular weight 970.52 g/mol. IUPAC: (2S)-1-[(2S,8S,11S,14S,19S)-19-amino-11-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-5-[(2S)-butan-2-yl]-2-[(4-hydroxyphenyl)methyl]-3,6,9,12,20-pentaoxo-1,4,7,10,13-pentazacycloicosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.
Chemical Property Profile of Dicarbaoxytocin
Property Insights of Dicarbaoxytocin
The XLogP value of -1.8 indicates that Dicarbaoxytocin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 400.0 Ų indicates high polarity, suggesting Dicarbaoxytocin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dicarbaoxytocin has 12 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dicarbaoxytocin?
The CAS number of Dicarbaoxytocin is 7154-12-3.
What is the molecular formula of Dicarbaoxytocin?
The molecular formula of Dicarbaoxytocin is C45H70N12O12.
What is the molecular weight of Dicarbaoxytocin?
The molecular weight of Dicarbaoxytocin is 970.52 g/mol.
Where can I buy Dicarbaoxytocin?
You can request a quote for Dicarbaoxytocin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dicarbaoxytocin?
Yes, KEHONG BIO provides custom synthesis services for Dicarbaoxytocin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.