ChemSpider 2D Image | Rifapentine | C47H64N4O12

Rifapentine

  • Molecular FormulaC47H64N4O12
  • Average mass877.031 Da
  • Monoisotopic mass876.452087 Da
  • ChemSpider ID65322766

  • 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)-26-{(E)-[(4-Cyclopentyl-1-piperazinyl)imino]methyl}-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1. ;14,7.05,28]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl acetate [ACD/IUPAC Name]
(7S,9E,11S,13S,14R,15R,16R,19Z,21Z)-26-{(E)-[(4-Cyclopentyl-1-piperazinyl)imino]methyl}-2,15,17,23,27,29-hexahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,30-dioxa-24-azatetracyclo[23.3.1. ;14,7.05,28]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaen-13-yl-acetat [German] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrien[1]yl[15]ylidenenitrilo)naphtho[2,1-b]furan-1(2H)-one, 21-(acetyloxy)-8-[(E)-[(4-cyclopentyl-1-piperazinyl)imino]methyl]-5,6,9,11,17,19-hexahydroxy-23-methoxy-2,4,12,1 6,18,20,22-heptamethyl-, (2S,12Z,14Z,18R,19R,20R,21S,23S,24E)- [ACD/Index Name]
Acétate de (7S,9E,11S,13S,14R,15R,16R,19Z,21Z)-26-{(E)-[(4-cyclopentyl-1-pipérazinyl)imino]méthyl}-2,15,17,23,27,29-hexahydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6-oxo-8,30-dioxa-24-azatétracy ;clo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,23,25(29),26-nonaén-13-yle [French] [ACD/IUPAC Name]
Rifapentine [USAN] [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1038.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.1±3.0 kJ/mol
Flash Point: 582.1±37.1 °C
Index of Refraction: 1.625
Molar Refractivity: 229.1±0.5 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.00
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 90.8±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 648.1±7.0 cm3

Click to predict properties on the Chemicalize site


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