Benanomicin B hydrochloride
TL;DR: Benanomicin B hydrochloride (CAS 116299-57-1) is a chemical compound with molecular formula C39H43ClN2O18 and molecular weight 862.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid;hydrochloride
Also Known As: Benanomicin B HCl, Benanomicin B hydrochloride, D-Alanine, N-((5-((4-amino-4,6-dideoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, monohydrochloride, (5S-trans)-, (2R)-2-[(5S,6S)-5-{[(2S,3R,4S,5S,6R)-5-Amino-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamido]propanoic acid--hydrogen chloride (1/1), (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid hydrochloride
| Molecular Formula | C39H43ClN2O18 |
|---|---|
| Molecular Weight | 862.22 g/mol |
| LogP | -0.45058 |
| Topological Polar Surface Area | 334.55 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 8 |
| Exact Mass | 862.22 |
| Heavy Atoms | 60 |
| Complexity | 2270.2354 |
Chemical Identifiers
| CAS Number | 116299-57-1 |
|---|---|
| SMILES | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N.Cl |
Product Overview
Benanomicin B hydrochloride (CAS 116299-57-1), with molecular formula C39H43ClN2O18 and molecular weight 862.22 g/mol. IUPAC: (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid;hydrochloride.
Chemical Property Profile of Benanomicin B hydrochloride
Property Insights of Benanomicin B hydrochloride
The XLogP value of -0.45058 indicates that Benanomicin B hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 334.55 Ų indicates high polarity, suggesting Benanomicin B hydrochloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benanomicin B hydrochloride has 11 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 Benanomicin B hydrochloride?
The CAS number of Benanomicin B hydrochloride is 116299-57-1.
What is the molecular formula of Benanomicin B hydrochloride?
The molecular formula of Benanomicin B hydrochloride is C39H43ClN2O18.
What is the molecular weight of Benanomicin B hydrochloride?
The molecular weight of Benanomicin B hydrochloride is 862.22 g/mol.
Where can I buy Benanomicin B hydrochloride?
You can request a quote for Benanomicin B hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benanomicin B hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benanomicin B hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.