拟茎点霉素A
TL;DR: 拟茎点霉素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.
拟茎点霉素A
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
拟茎点霉素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 拟茎点霉素A
Property Insights of 拟茎点霉素A
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 拟茎点霉素A. The TPSA of 273.0 Ų indicates high polarity, suggesting 拟茎点霉素A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 拟茎点霉素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 拟茎点霉素A?
The CAS number of 拟茎点霉素A is 64925-80-0.
What is the molecular formula of 拟茎点霉素A?
The molecular formula of 拟茎点霉素A is C36H45ClN6O12.
What is the molecular weight of 拟茎点霉素A?
The molecular weight of 拟茎点霉素A is 788.28 g/mol.
Where can I buy 拟茎点霉素A?
You can request a quote for 拟茎点霉素A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 拟茎点霉素A?
Yes, KEHONG BIO provides custom synthesis services for 拟茎点霉素A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.