ChemSpider 2D Image | Rifapentine | C47H64N4O12

Rifapentine

  • Molecular FormulaC47H64N4O12
  • Average mass877.031 Da
  • Monoisotopic mass876.452087 Da
  • ChemSpider ID21161913

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{[(4-Cyclopentyl-1-piperazinyl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracy ;clo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl acetate [ACD/IUPAC Name]
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{[(4-Cyclopentyl-1-piperazinyl)imino]methyl}-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracy ;clo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl-acetat [German] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,11(2H)-dione, 21-(acetyloxy)-8-[[(4-cyclopentyl-1-piperazinyl)imino]methyl]-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptame thyl-, (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)- [ACD/Index Name]
262-743-9 [EINECS]
61379-65-5 [RN]
Acétate de (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-{[(4-cyclopentyl-1-pipérazinyl)imino]méthyl}-2,15,17,27,29-pentahydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23-dioxo-8,30-dioxa-24 ;-azatétracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaén-13-yle [French] [ACD/IUPAC Name]
Rifapentine [USAN] [Wiki]
UNII-XJM390A33U

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

Density: 1.4±0.1 g/cm3
Boiling Point: 969.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.9±3.0 kJ/mol
Flash Point: 540.0±34.3 °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: 2.58
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.96
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.59
Polar Surface Area: 220 Å2
Polarizability: 90.8±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 648.1±7.0 cm3

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