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Predicted properties of the compound entered.

ID QJJXYPPXXYFBGM-LFZNUXCKSA-N
Formula C44H69NO12
IUPAC Name (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
Standard InChIKey (User Input) InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers NCGC00163470-01 | C01375 | FK 506 | FK506 | Tacrolimus | NCGC00163470-02 | BSPBio_001279 | IDI1_001040 | LMPK01000002 | 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN | FK5 | K506 | Advagraf | L-679934 | LCP-Tacro | Protopy | 15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(23H)-tetrone, | 4,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-heptadecahydro-5,19-dihydroxy-3- | FR-900506 | [(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16- | dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-,(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS)- | MLS000759471 | SMR000466356 | NChemBio.2007.16-comp1
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Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
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Enthalpy of Formation for Ideal Gas at 298.15K - - -
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Net Standard State Enthalpy of Combustion at 298.15K - - -
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Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
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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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1H NMR prediction -
13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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