ChemSpider 2D Image | Pimecrolimus | C43H68ClNO11

Pimecrolimus

  • Molecular FormulaC43H68ClNO11
  • Average mass810.453 Da
  • Monoisotopic mass809.448120 Da
  • ChemSpider ID24534139

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-{(1E)-1-[(1R,3R,4S)-4-Chlor-3-methoxycyclohexyl]-1-propen-2-yl}-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatric ;yclo[22.3.1.04,9]octacos-18-en-2,3,10,16-tetron [German] [ACD/IUPAC Name]
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-{(1E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]-1-propen-2-yl}-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatri ;cyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone [ACD/IUPAC Name]
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-{(1E)-1-[(1R,3R,4S)-4-Chloro-3-méthoxycyclohexyl]-1-propén-2-yl}-17-éthyl-1,14-dihydroxy-23,25-diméthoxy-13,19,21,27-tétraméthyl-11,28-dioxa-4-azatri ;cyclo[22.3.1.04,9]octacos-18-ène-2,3,10,16-tétrone [French] [ACD/IUPAC Name]
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-{(1E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl}-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(E)-2-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]-1-methylethenyl]-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,2 6a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9Z,12S,14S,15R,16S,18R,19R,26aS)- [ACD/Index Name]
15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 3-[(E)-2-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]-1-methylethenyl]-8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9Z,12S,14S,15R,16S,18R,19R,26aS)-
Pimecrolimus [BAN] [INN] [JAN] [USAN] [Wiki]
(9E)-3S-[(1E)-2-[(1R,3R,4S)-4R-chloro-3-methoxycyclohexyl]-1-methylethenyl]-8-ethyl-5S,6,8R,11,12S,13,14S,15R,16S,17,18R,19R,24,25,26,26aS-hexadecahydro-5,19-dihydroxy-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone
Elidel [Trade name]
Elidel®
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Others TargetMol T2648

    • Bio Activity:

      Others MedChem Express HY-13723
      Others TargetMol T2648
      Pimecrolimus is an immunophilin ligand, which binds specifically to the cytosolic receptor, immunophilin macrophilin-12. MedChem Express
      Pimecrolimus is an immunophilin ligand, which binds specifically to the cytosolic receptor, immunophilin macrophilin-12.; Target: Others; Pimecrolimus blocks T-lymphocyte activation pathway by inhibiting calcineurin function [1]. MedChem Express HY-13723

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 866.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.0±6.0 kJ/mol
Flash Point: 477.6±37.1 °C
Index of Refraction: 1.543
Molar Refractivity: 213.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4182.43
ACD/KOC (pH 5.5): 13608.42
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4171.13
ACD/KOC (pH 7.4): 13571.67
Polar Surface Area: 158 Å2
Polarizability: 84.5±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 675.8±5.0 cm3

Click to predict properties on the Chemicalize site


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