Neosurugatoxin
TL;DR: Neosurugatoxin (CAS 80680-43-9) is a chemical compound with molecular formula C30H34BrN5O15 and molecular weight 783.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate
Also Known As: Neosurugatoxin, KST-1A8563, (2s,3s,4r,5s)-2,3,4,5-tetrahydroxy-6-(, A-d-xylopyranosyloxy)cyclohexyl(6s,7r,8s,8ar)-6'-bromo-6-hydroxy-6-methyl-2,2',4-trioxo-1,1',2',3,4,6,8,8a,9,10-decahydro-2h-spiro[cyclopenta[e]pyrimido[4,5-b[1,4]diazepine-7,3'-indole]-8-carboxylate, [(2S,3S,4R,5S)-2,3,4,5-Tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate
| Molecular Formula | C30H34BrN5O15 |
|---|---|
| Molecular Weight | 783.12 g/mol |
| LogP | -5.6 |
| Topological Polar Surface Area | 318.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 5 |
| Exact Mass | 783.1235 |
| Heavy Atoms | 51 |
| Complexity | 1570.0 |
Chemical Identifiers
| CAS Number | 80680-43-9 |
|---|---|
| SMILES | C[C@]1(C2=NC3=C(NC[C@H]2[C@@H]([C@@]14C5=C(C=C(C=C5)Br)NC4=O)C(=O)OC6[C@H]([C@H]([C@H]([C@@H](C6O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)NC(=O)NC3=O)O |
| InChIKey | BQGIDCZWFREXJV-IFKJOSTCSA-N |
Product Overview
Neosurugatoxin (CAS 80680-43-9), with molecular formula C30H34BrN5O15 and molecular weight 783.12 g/mol. IUPAC: [(2S,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] (3R,4'S,6'S,7'R)-6-bromo-4'-hydroxy-4'-methyl-2,12',14'-trioxospiro[1H-indole-3,5'-2,9,11,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),2-diene]-6'-carboxylate.
Chemical Property Profile of Neosurugatoxin
Property Insights of Neosurugatoxin
The XLogP value of -5.6 indicates that Neosurugatoxin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 318.0 Ų indicates high polarity, suggesting Neosurugatoxin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Neosurugatoxin has 12 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Neosurugatoxin?
The CAS number of Neosurugatoxin is 80680-43-9.
What is the molecular formula of Neosurugatoxin?
The molecular formula of Neosurugatoxin is C30H34BrN5O15.
What is the molecular weight of Neosurugatoxin?
The molecular weight of Neosurugatoxin is 783.12 g/mol.
Where can I buy Neosurugatoxin?
You can request a quote for Neosurugatoxin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Neosurugatoxin?
Yes, KEHONG BIO provides custom synthesis services for Neosurugatoxin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.