Fistularin 3
TL;DR: Fistularin 3 (CAS 73622-22-7) is a chemical compound with molecular formula C31H30Br6N4O11 and molecular weight 1107.70 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Also Known As: Fistularin 3, J1.196.497D, 1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, 7,9-dibromo-N-(3-(2,6-dibromo-4-(2-((((5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,6,8-trien-3-yl)carbonyl)amino)-1-hydroxyethyl)phenoxy)-2-hydroxypropyl)-10-hydroxy-8-methoxy-, (5S,10R)-, (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide, (1S,6R)-3,5-Dibromo-N-[2-[3,5-dibromo-4-[3-[[(1S,6R)-3,5-dibromo-6-hydroxy-4-methoxyspiro[2,4-cyclohexadiene-1,5 (4 H)-isoxazole]-3 -yl]carbonylamino]-2-hydroxypropoxy]phenyl]-2-hydroxyethyl]-6-hydroxy-4-methoxyspiro[2,4-cyclohexadiene-1,5 (4 H)-isoxazole]-3 -carboxamide
| Molecular Formula | C31H30Br6N4O11 |
|---|---|
| Molecular Weight | 1107.70 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 210.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Exact Mass | 1107.7012 |
| Heavy Atoms | 52 |
| Complexity | 1610.0 |
Chemical Identifiers
| CAS Number | 73622-22-7 |
|---|---|
| SMILES | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCC(COC3=C(C=C(C=C3Br)C(CNC(=O)C4=NO[C@@]5(C4)C=C(C(=C([C@@H]5O)Br)OC)Br)O)Br)O)C=C1Br)O)Br |
| InChIKey | TURTULDFIIAPTC-CJQKJACMSA-N |
Product Overview
Fistularin 3 (CAS 73622-22-7), with molecular formula C31H30Br6N4O11 and molecular weight 1107.70 g/mol. IUPAC: (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.
Chemical Property Profile of Fistularin 3
Property Insights of Fistularin 3
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Fistularin 3. The TPSA of 210.0 Ų indicates high polarity, suggesting Fistularin 3 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Fistularin 3 has 6 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 Fistularin 3?
The CAS number of Fistularin 3 is 73622-22-7.
What is the molecular formula of Fistularin 3?
The molecular formula of Fistularin 3 is C31H30Br6N4O11.
What is the molecular weight of Fistularin 3?
The molecular weight of Fistularin 3 is 1107.70 g/mol.
Where can I buy Fistularin 3?
You can request a quote for Fistularin 3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Fistularin 3?
Yes, KEHONG BIO provides custom synthesis services for Fistularin 3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.