铃兰醛
TL;DR: 铃兰醛 (CAS 80-54-6) is a chemical compound with molecular formula C42H72N12O11S2 and molecular weight 984.49 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
铃兰醛
1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-20,20-dimethyl-16-(2-methylpropyl)-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
Also Known As: OXPL, 1-Penicillamyl-2-leu-oxytocin, Oxytocin, 1-penicillamyl-leu(2)-, Oxytocin, 1-penicillamyl-leucine(2)-, KST-1B8685
| Molecular Formula | C42H72N12O11S2 |
|---|---|
| Molecular Weight | 984.49 g/mol |
| LogP | -1.9 |
| Topological Polar Surface Area | 430.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 17 |
| Exact Mass | 984.48846 |
| Heavy Atoms | 67 |
| Complexity | 1840.0 |
Chemical Identifiers
| CAS Number | 80-54-6 |
|---|---|
| SMILES | CC[C@H](C)C1C(=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)CC(C)C)N)(C)C)C(=O)N2CCCC2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N |
| InChIKey | VYJJNCPBSHEQPK-PUNYTLGJSA-N |
Product Overview
铃兰醛 (CAS 80-54-6), with molecular formula C42H72N12O11S2 and molecular weight 984.49 g/mol. IUPAC: 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-20,20-dimethyl-16-(2-methylpropyl)-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.
Chemical Property Profile of 铃兰醛
Property Insights of 铃兰醛
The XLogP value of -1.9 indicates that 铃兰醛 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 430.0 Ų indicates high polarity, suggesting 铃兰醛 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 铃兰醛 has 11 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 铃兰醛?
The CAS number of 铃兰醛 is 80-54-6.
What is the molecular formula of 铃兰醛?
The molecular formula of 铃兰醛 is C42H72N12O11S2.
What is the molecular weight of 铃兰醛?
The molecular weight of 铃兰醛 is 984.49 g/mol.
Where can I buy 铃兰醛?
You can request a quote for 铃兰醛 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 铃兰醛?
Yes, KEHONG BIO provides custom synthesis services for 铃兰醛 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.