Phomopsin A
TL;DR: Phomopsin A (CAS 64925-80-0) is a chemical compound with molecular formula C36H45ClN6O12 and molecular weight 788.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[2-[[1-[14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
Also Known As: Phomopsin A, Phomopsin, (E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid, 2-[[2-[[1-[14-chloro-10-ethyl-2,13-dihydroxy-10-methyl-3-(methylamino)-4,7-dioxo-6-prop-1-en-2-yl-11-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene-9-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
| Molecular Formula | C36H45ClN6O12 |
|---|---|
| Molecular Weight | 788.28 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 273.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Exact Mass | 788.2784 |
| Heavy Atoms | 55 |
| Complexity | 1660.0 |
Chemical Identifiers
| CAS Number | 64925-80-0 |
|---|---|
| SMILES | CCC(=C(C(=O)NC(=CC(=O)O)C(=O)O)NC(=O)C1C=CCN1C(=O)C2C(OC3=C(C(=CC(=C3)C(C(C(=O)NC(C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)C |
| InChIKey | FAFRRYBYQKPKSY-UHFFFAOYSA-N |
Product Overview
Phomopsin A (CAS 64925-80-0), with molecular formula C36H45ClN6O12 and molecular weight 788.28 g/mol. IUPAC: 2-[[2-[[1-[14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid.
Chemical Property Profile of Phomopsin A
Property Insights of Phomopsin A
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phomopsin A. The TPSA of 273.0 Ų indicates high polarity, suggesting Phomopsin A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Phomopsin A has 9 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 Phomopsin A?
The CAS number of Phomopsin A is 64925-80-0.
What is the molecular formula of Phomopsin A?
The molecular formula of Phomopsin A is C36H45ClN6O12.
What is the molecular weight of Phomopsin A?
The molecular weight of Phomopsin A is 788.28 g/mol.
Where can I buy Phomopsin A?
You can request a quote for Phomopsin A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phomopsin A?
Yes, KEHONG BIO provides custom synthesis services for Phomopsin A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.