CALXGLUK

Catalog	DGS1820596857
CAS	1820596-85-7
Synonyms	(2R,2'R,2''R,3S,3'S,3''S,4S,4'S,4''S,5R,5'R,5''R,6R,6'R,6''R)-6,6',6''-(((((72-(heptyloxy)-12,32,52-trimethoxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55-triyl)tris(ethane-2,1-diyl))tris(1H-1,2,3-triazole-1,4-diyl))tris(methylene))tris(oxy))tris(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)
IUPAC Name	(2R,3R,4S,5S,6R)-2-[[1-[2-[25-heptoxy-26,27,28-trimethoxy-11,17-bis[2-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethyl]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]ethyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	1426.6
Molecular Formula	C71H95N9O22
InChI	InChI=1S/C71H95N9O22/c1-5-6-7-8-9-19-96-68-42-11-10-12-43(68)27-45-21-40(14-17-79-31-51(73-76-79)37-98-70-63(91)60(88)57(85)54(34-82)101-70)23-47(66(45)94-3)29-49-25-41(15-18-80-32-52(74-77-80)38-99-71-64(92)61(89)58(86)55(35-83)102-71)24-48(67(49)95-4)28-46-22-39(20-44(26-42)65(46)93-2)13-16-78-30-50(72-75-78)36-97-69-62(90)59(87)56(84)53(33-81)100-69/h10-12,20-25,30-32,53-64,69-71,81-92H,5-9,13-19,26-29,33-38H2,1-4H3/t53-,54-,55-,56-,57-,58-,59+,60+,61+,62-,63-,64-,69-,70-,71-/m1/s1
InChI Key	JVWCBCRAFDAWJU-DEQIKSRMSA-N
Purity	≥95%
Solubility	DMSO: soluble; Methanol: soluble; Water: 2.5 mM
Appearance	A crystalline solid
Complexity	2310
Critical Micelle Concentration	0.025 mM
Exact Mass	1425.65916569
Formal Charge	0
Heavy Atom Count	102
Hydrogen Bond Acceptor Count	28
Hydrogen Bond Donor Count	12
Isomeric SMILES	CCCCCCCOC1=C2CC3=C(C(=CC(=C3)CCN4C=C(N=N4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC6=C(C(=CC(=C6)CCN7C=C(N=N7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)CC9=CC(=CC(=C9OC)CC1=CC=C2)CCN1C=C(N=N1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC
Monoisotopic Mass	1425.65916569
Rotatable Bond Count	31
Shipping	Room temperature
Stability	≥2 years
Storage Conditions	-20 °C
Topological Polar Surface Area	427 Ų
XLogP3-AA	2.1