ChemSpider 2D Image | (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 .1.1~4,7~.0~5,36~.0~26,35~.0~28,33~]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl acetate | C51H64N4O13

(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 .1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl acetate

  • Molecular FormulaC51H64N4O13
  • Average mass941.073 Da
  • Monoisotopic mass940.446960 Da
  • ChemSpider ID24840381

  • 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,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 ;.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl acetate [ACD/IUPAC Name]
(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,32-Tetrahydroxy-30-(4-isobutyl-1-piperazinyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11 ;.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-13-yl-acetat [German] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrienoimino)-6H-benzofuro[4,5-a]phenoxazine-1,6,15(2H)-trione, 25-(acetyloxy)-5,12,21,23-tetrahydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(2-methylpropyl)-1-pip erazinyl]-, (2S,16Z,18Z,20S,21S,22R,23R,24R,25S,26R,27S,28Z)- [ACD/Index Name]
Acétate de (7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,32-tétrahydroxy-30-(4-isobutyl-1-pipérazinyl)-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexa ;cyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undécaén-13-yle [French] [ACD/IUPAC Name]
[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Rifalazil [INN] [USAN]
UNII:S1976TE8QK

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1065.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.5±3.0 kJ/mol
Flash Point: 598.2±34.3 °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: 3.62
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 7.30
ACD/KOC (pH 5.5): 27.83
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 6.76
Polar Surface Area: 226 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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