ChemSpider 2D Image | (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,26E)-2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(3-methyloctahydro-2H-pyrido[1,2-a]pyrazin-2-yl)amino]methylene}-6,23,27-trioxo-8,30-
dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl acetate | C47H64N4O12

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,26E)-2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(3-methyloctahydro-2H-pyrido[1,2-a]pyrazin-2-yl)amino]methylene}-6,23,27-trioxo-8,30- dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl acetate

  • Molecular FormulaC47H64N4O12
  • Average mass877.031 Da
  • Monoisotopic mass876.452087 Da
  • ChemSpider ID4980145
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 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,26E)-2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(3-methyloctahydro-2H-pyrido[1,2-a]pyrazin-2-yl)amino]methylen}-6,23,27-trioxo-8,30-d ;ioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl-acetat [German] [ACD/IUPAC Name]
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,26E)-2,15,17,29-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-{[(3-methyloctahydro-2H-pyrido[1,2-a]pyrazin-2-yl)amino]methylene}-6,23,27-trioxo-8,30- ;dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl acetate [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,9,11(2H,8H)-trione, 21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[[(octahydro-3-methyl-2H-pyrido[1,2- a]pyrazin-2-yl)amino]methylene]-, (2S,8E,16S,17S,18R,19R,20R,21S,22R,23S,24E)- [ACD/Index Name]
Acétate de (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,26E)-2,15,17,29-tétrahydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-26-{[(3-méthyloctahydro-2H-pyrido[1,2-a]pyrazin-2-yl)amino]méthylène}-6,23,27-t ;rioxo-8,30-dioxa-24-azatétracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaén-13-yle [French] [ACD/IUPAC Name]
The hydrazone of 3-formylrifamycin SV with 3-amino-2-methylperhydro-1H-pyrido[1,2-a]pyrazine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.630
Molar Refractivity: 233.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.12
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 7.4): 7.40
Polar Surface Area: 217 Å2
Polarizability: 92.5±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 656.3±5.0 cm3

Click to predict properties on the Chemicalize site






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