Please Wait
Applying Filters...
Menu
$ API Ref.Price (USD/KG) : 412,805Xls
2D Structure
Also known as:
Molecular Formula
C63H85N8O17+
Molecular Weight
1226.4  g/mol
InChI Key
LNFCWEXGZIEGJW-KUPVQNIQSA-O

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[[(3S,9S,11R,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
2.1.2 InChI
InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49?,50-,51?,52-,53-,54-,55-,61+/m0/s1
2.1.3 InChI Key
LNFCWEXGZIEGJW-KUPVQNIQSA-O
2.1.4 Canonical SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4CC(C(NC(=O)C5C(C(CN5C(=O)C(NC(=O)C(NC(=O)C6CC(CN6C(=O)C(NC4=O)C(C)O)O)C(C(C7=CC=C(C=C7)O)O)O)C(C)O)C)O)OCC[N+](C)(C)C)O
2.1.5 Isomeric SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@H](CN6C(=O)C(NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)OCC[N+](C)(C)C)O
2.2 Create Date
2016-01-27
3 Chemical and Physical Properties
Molecular Weight 1226.4 g/mol
Molecular Formula C63H85N8O17+
XLogP32.9
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count17
Rotatable Bond Count18
Exact Mass1225.60326827 g/mol
Monoisotopic Mass1225.60326827 g/mol
Topological Polar Surface Area366 Ų
Heavy Atom Count88
Formal Charge1
Complexity2300
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1