FR179642 is a key intermediate in the synthesis process of the antifungal agent Micafungin. FR179642 is also the cyclic peptide core of the antifungal lipopeptide FR901379.

Physicochemical Properties

Molecular Formula	C35H52N8O20S
Molecular Weight	936.89
Exact Mass	936.301
Elemental Analysis	C, 44.87; H, 5.59; N, 11.96; O, 34.15; S, 3.42
CAS #	168110-44-9
PubChem CID	71714631
Appearance	White to off-white solid powder
Density	1.8±0.1 g/cm3
Index of Refraction	1.718
LogP	-12.95
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	9
Heavy Atom Count	64
Complexity	1860
Defined Atom Stereocenter Count	15
SMILES	CC(O)C1NC(=O)C(N)CC(O)C(O)NC(=O)C2C(O)C(C)CN2C(=O)C(NC(=O)C(NC(=O)C2CC(O)CN2C1=O)C(O)C(O)c1ccc(O)c(OS(O)(=O)=O)c1)C(O)CC(N)=O
InChi Key	QCYMOOBOFFUBHZ-CPYYHODSSA-N
InChi Code	InChI=1S/C35H52N8O20S/c1-11-9-43-25(26(11)50)33(57)41-31(55)19(48)7-15(36)29(53)38-22(12(2)44)34(58)42-10-14(45)6-16(42)30(54)40-24(32(56)39-23(35(43)59)18(47)8-21(37)49)28(52)27(51)13-3-4-17(46)20(5-13)63-64(60,61)62/h3-5,11-12,14-16,18-19,22-28,31,44-48,50-52,55H,6-10,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)(H,60,61,62)/t11-,12+,14+,15-,16-,18+,19+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1
Chemical Name	5-((1S,2S)-2-((2R,6S,9S,11R,12R,14aS,15S,16S,20S,23S,25aS)-9-amino-20-((R)-3-amino-1-hydroxy-3-oxopropyl)-2,11,12,15-tetrahydroxy-6-((R)-1-hydroxyethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-23-yl)-1,2-dihydroxyethyl)-2-hydroxyphenyl hydrogen sulfate
Synonyms	FR-133303; FR 133303; FR133303; FR-179642; FR 179642; FR179642; Micafungin FR-179642 impurity; Pneumocandin M1
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light.
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

References

[1]. Cloning and expression of the FR901379 acylase gene from Streptomyces sp. no. 6907. J Antibiot (Tokyo). [2]. FK463, a novel water-soluble echinocandin lipopeptide: synthesis and antifungal activity. J Antibiot (Tokyo).

Solubility Data

Solubility (In Vitro)	H2O : 100 mg/mL (106.74 mM)
Solubility (In Vivo)	Solubility in Formulation 1: 100 mg/mL (106.74 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	1.0674 mL	5.3368 mL	10.6736 mL
	5 mM	0.2135 mL	1.0674 mL	2.1347 mL
	10 mM	0.1067 mL	0.5337 mL	1.0674 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.