ChemSpider 2D Image | (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-Allyl-1,14,25-trihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatri cyclo[22.3.1.0~4,9~]octacos-18-ene-2,3,10,16-tetrone | C43H67NO12

(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-Allyl-1,14,25-trihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatri cyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

  • Molecular FormulaC43H67NO12
  • Average mass789.992 Da
  • Monoisotopic mass789.466309 Da
  • ChemSpider ID30778580

  • 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,24S,25S,27R)-17-Allyl-1,14,25-trihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23-methoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatri ;cyclo[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,24S,25S,27R)-17-Allyl-1,14,25-trihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23-methoxy-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,24S,25S,27R)-17-Allyl-1,14,25-trihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-1-propén-2-yl}-23-méthoxy-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]
15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,16,19-trihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxy cyclohexyl]-1-methylethenyl]-14-methoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9Z,12S,14S,15S,16S,18R,19R,26aS)- [ACD/Index Name]
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dio
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-t
13-Demethyl tacrolimus

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 888.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.6±6.0 kJ/mol
Flash Point: 491.0±37.1 °C
Index of Refraction: 1.559
Molar Refractivity: 209.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.57
ACD/KOC (pH 5.5): 1514.00
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 194.12
ACD/KOC (pH 7.4): 1510.49
Polar Surface Area: 189 Å2
Polarizability: 83.0±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 648.4±5.0 cm3

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