ChemSpider 2D Image | Rifalazil | C51H64N4O13

Rifalazil

  • Molecular FormulaC51H64N4O13
  • Average mass941.073 Da
  • Monoisotopic mass940.446960 Da
  • ChemSpider ID65322963

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 9 defined stereocentres

More details:

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

(7S,9E,11S,13S,14R,15R,16R,19Z,21Z)-2,15,17,23,32-Pentahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,37-dioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05 ,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,23,25,28,30,32,34-dodecaen-13-yl acetate [ACD/IUPAC Name]
(7S,9E,11S,13S,14R,15R,16R,19Z,21Z)-2,15,17,23,32-Pentahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,37-dioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05 ,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,23,25,28,30,32,34-dodecaen-13-yl-acetat [German] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrien[1]yl[15]ylidenenitrilo)-6H-benzofuro[4,5-a]phenoxazine-1,6(2H)-dione, 25-(acetyloxy)-5,12,15,21,23-pentahydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-met hylpropyl)-1-piperazinyl]-, (2S,16Z,18Z,22R,23R,24R,25S,27S,28E)- [ACD/Index Name]
Acétate de (7S,9E,11S,13S,14R,15R,16R,19Z,21Z)-2,15,17,23,32-pentahydroxy-30-(4-isobutyl-1-pipérazinyl)-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,37-dioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1 ;.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,23,25,28,30,32,34-dodécaén-13-yle [French] [ACD/IUPAC Name]
Rifalazil [INN] [USAN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1045.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.2±3.0 kJ/mol
Flash Point: 585.8±37.1 °C
Index of Refraction: 1.634
Molar Refractivity: 246.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 10.49
ACD/KOC (pH 5.5): 34.89
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 4.68
Polar Surface Area: 230 Å2
Polarizability: 97.5±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 688.2±7.0 cm3

Click to predict properties on the Chemicalize site


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