ChemSpider 2D Image | (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-{[4-methyl(~2~H_8_)-1-piperazinyl]imino}methyl]-6,23-dioxo-8,30-dioxa-24-az atetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate | C43H50D8N4O12

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-{[4-methyl(2H8)-1-piperazinyl]imino}methyl]-6,23-dioxo-8,30-dioxa-24-az atetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate

  • Molecular FormulaC43H50D8N4O12
  • Average mass830.990 Da
  • Monoisotopic mass830.455322 Da
  • ChemSpider ID58793395

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

    Non-standard isotope - Non-standard isotope

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)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-{[4-methyl(2H8)-1-piperazinyl]imino}methyl]-6,23-dioxo-8,30-dioxa-24-az atetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl acetate [ACD/IUPAC Name]
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-{[4-methyl(2H8)-1-piperazinyl]imino}methyl]-6,23-dioxo-8,30-dioxa-24-az atetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-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)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[(E)-[(4-methyl-1-piperazinyl-2,2,3,3,5, ;5,6,6-d8)imino]methyl]-, (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)- [ACD/Index Name]
Acétate de (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-26-[(E)-{[4-méthyl(2H8)-1-pipérazinyl]imino}méthyl]-6,23-dioxo-8,30- dioxa-24-azatétracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaén-13-yle [French] [ACD/IUPAC Name]
13292-46-1 [RN]
MFCD00151389 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 937.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.9±3.0 kJ/mol
Flash Point: 520.7±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 213.1±0.5 cm3
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 1.09
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 220 Å2
Polarizability: 84.5±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 611.7±7.0 cm3

Click to predict properties on the Chemicalize site


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