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Predicted properties of the compound entered.

ID ABUAFLVNKFBVLW-KSVUXEKQSA-N
Formula C68H54F16N4O20S4
IUPAC Name (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-({2,3,5,6-tetrafluoro-4-[7,12,17-tris(2,3,5,6-tetrafluoro-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}phenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenyl}sulfanyl)oxane-3,4,5-triol
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C68H54F16N4O20S4/c69-33-29(34(70)42(78)61(41(33)77)109-65-57(101)53(97)49(93)21(9-89)105-65)25-13-1-2-14(85-13)26(30-35(71)43(79)62(44(80)36(30)72)110-66-58(102)54(98)50(94)22(10-90)106-66)16-5-6-18(87-16)28(32-39(75)47(83)64(48(84)40(32)76)112-68-60(104)56(100)52(96)24(12-92)108-68)20-8-7-19(88-20)27(17-4-3-15(25)86-17)31-37(73)45(81)63(46(82)38(31)74)111-67-59(103)55(99)51(95)23(11-91)107-67/h1-8,21-24,49-60,65-68,85,88-104H,9-12H2/b25-13+,25-15+,26-14+,26-16+,27-17+,27-19+,28-18+,28-20+/t21-,22-,23-,24-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,60-,65+,66+,67+,68+/m1/s1
Standard InChIKey (User Input) InChIKey=ABUAFLVNKFBVLW-KSVUXEKQSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers
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Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
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Additional Information Link
1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
All prediction -