ChemSpider 2D Image | OXACYCLOHEXANE OPEN RING TACROLIMUS | C44H71NO13

OXACYCLOHEXANE OPEN RING TACROLIMUS

  • Molecular FormulaC44H71NO13
  • Average mass822.033 Da
  • Monoisotopic mass821.492554 Da
  • ChemSpider ID34987547

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,26aS)-8-Allyl-5,15,20,20-tetrahydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,11,12,13,14,15, 16,17,18,24,25,26,26a-tetradecahydro-3H-pyrido[2,1-c][1,4]oxazacyclotricosin-1,7,19,21(4H,8H,20H,23H)-tetron [German] [ACD/IUPAC Name]
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,26aS)-8-Allyl-5,15,20,20-tetrahydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,11,12,13,14,15, 16,17,18,24,25,26,26a-tetradecahydro-3H-pyrido[2,1-c][1,4]oxazacyclotricosine-1,7,19,21(4H,8H,20H,23H)-tetrone [ACD/IUPAC Name]
(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,26aS)-8-Allyl-5,15,20,20-tétrahydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-1-propén-2-yl}-14,16-diméthoxy-4,10,12,18-tétraméthyl-5,6,11,12,13,14,15, 16,17,18,24,25,26,26a-tétradécahydro-3H-pyrido[2,1-c][1,4]oxazacyclotricosine-1,7,19,21(4H,8H,20H,23H)-tétrone [French] [ACD/IUPAC Name]
144432-23-5 [RN]
3H-Pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,19,21(4H,8H,20H,23H)-tetrone, 5,6,11,12,13,14,15,16,17,18,24,25,26,26a-tetradecahydro-5,15,20,20-tetrahydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycycl ohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,26aS)- [ACD/Index Name]
OXACYCLOHEXANE OPEN RING TACROLIMUS

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

81QVK492XQ [DBID]
UNII:81QVK492XQ [DBID]
UNII-81QVK492XQ [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 934.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.2±6.0 kJ/mol
Flash Point: 518.6±34.3 °C
Index of Refraction: 1.552
Molar Refractivity: 217.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.79
ACD/KOC (pH 5.5): 1037.65
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.52
ACD/KOC (pH 7.4): 1017.12
Polar Surface Area: 210 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 680.3±5.0 cm3

Click to predict properties on the Chemicalize site


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