Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)
TL;DR: Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) (CAS 5854-98-8) is a chemical compound with molecular formula C53H100N16O13 and molecular weight 1168.77 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(2S)-4-amino-1-[[(3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Also Known As: Circulin A, Circulin A (Bacillus circulans), Circulin A (Bacillus circulans) (9CI), Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1), N-[(2S)-4-amino-1-[[(3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
| Molecular Formula | C53H100N16O13 |
|---|---|
| Molecular Weight | 1168.77 g/mol |
| LogP | -2.8 |
| Topological Polar Surface Area | 491.0 Ų |
| Hydrogen Bond Donors | 18 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 29 |
| Exact Mass | 1168.7656 |
| Heavy Atoms | 82 |
| Complexity | 2070.0 |
Chemical Identifiers
| CAS Number | 5854-98-8 |
|---|---|
| SMILES | CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)NC([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)C(C)CC)CCN)CCN)C(C)O |
| InChIKey | CQLCVUOURZVYSE-FUXMXFBNSA-N |
Product Overview
Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) (CAS 5854-98-8), with molecular formula C53H100N16O13 and molecular weight 1168.77 g/mol. IUPAC: N-[(2S)-4-amino-1-[[(3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-12-butan-2-yl-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide.
Chemical Property Profile of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)
Property Insights of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)
The XLogP value of -2.8 indicates that Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 491.0 Ų indicates high polarity, suggesting Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) has 18 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)?
The CAS number of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) is 5854-98-8.
What is the molecular formula of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)?
The molecular formula of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) is C53H100N16O13.
What is the molecular weight of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)?
The molecular weight of Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) is 1168.77 g/mol.
Where can I buy Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)?
You can request a quote for Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1)?
Yes, KEHONG BIO provides custom synthesis services for Unk-Dab-DL-Thr-Dab-Dab(1)-Dab-D-Leu-xiIle-Dab-D-Dab-xiThr-(1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.