Agrimycin 100
TL;DR: Agrimycin 100 (CAS 8003-09-6) is a chemical compound with molecular formula C44H66N8O21 and molecular weight 1042.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,4aS,11S,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
Also Known As: Agrimycin 100, (1S,4aS,11S,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine, (1S,4aS,11S,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione; 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine, 2,2'-[(1r,2r,3s,4r,5r,6s)-4-({5-deoxy-2-o-[(2xi)-2-deoxy-2-(methylamino)-, A-l-arabino-hexopyranosyl]-3-c-formyl-
| Molecular Formula | C44H66N8O21 |
|---|---|
| Molecular Weight | 1042.43 g/mol |
| LogP | -9.14 |
| Topological Polar Surface Area | 512.0 Ų |
| Hydrogen Bond Donors | 18 |
| Hydrogen Bond Acceptors | 25 |
| Rotatable Bonds | 11 |
| Exact Mass | 1042.4342 |
| Heavy Atoms | 73 |
| Complexity | 1870.0 |
Chemical Identifiers
| CAS Number | 8003-09-6 |
|---|---|
| SMILES | C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3C([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.CC(=O)C1=C([C@@]2([C@@H]([C@H]([C@H]3C(C2O)C(=O)C4=C([C@@]3(C)O)C=CC=C4O)O)[C@@H](C1=O)N(C)C)O)O |
| InChIKey | VLUZARVKSUCHIL-BVQFOJRPSA-N |
Product Overview
Agrimycin 100 (CAS 8003-09-6), with molecular formula C44H66N8O21 and molecular weight 1042.43 g/mol. IUPAC: (1S,4aS,11S,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-4,4a,5,7,11,12-hexahydroxy-11-methyl-1,5,5a,11a,12,12a-hexahydrotetracene-2,6-dione;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine.
Chemical Property Profile of Agrimycin 100
Property Insights of Agrimycin 100
The XLogP value of -9.14 indicates that Agrimycin 100 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 512.0 Ų indicates high polarity, suggesting Agrimycin 100 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Agrimycin 100 has 18 hydrogen bond donor(s) and 25 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Agrimycin 100?
The CAS number of Agrimycin 100 is 8003-09-6.
What is the molecular formula of Agrimycin 100?
The molecular formula of Agrimycin 100 is C44H66N8O21.
What is the molecular weight of Agrimycin 100?
The molecular weight of Agrimycin 100 is 1042.43 g/mol.
Where can I buy Agrimycin 100?
You can request a quote for Agrimycin 100 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Agrimycin 100?
Yes, KEHONG BIO provides custom synthesis services for Agrimycin 100 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.