ChemSpider 2D Image | (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.0~5,27~]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone | C35H45NO9

(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

  • Molecular FormulaC35H45NO9
  • Average mass623.733 Da
  • Monoisotopic mass623.309448 Da
  • ChemSpider ID9160217

  • 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

(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-6,22,26,28-tetron [German] [ACD/IUPAC Name]
(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-3,7,9,11,13,15,17,21-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone [ACD/IUPAC Name]
(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-3,7,9,11,13,15,17,21-octaméthyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaène-6,22,26,28-tétrone [French] [ACD/IUPAC Name]
3,25-Methano-1H-4-benzazacyclotricosine-1,5,21,26(4H,10H)-tetrone, 11,12,13,14,15,16,17,18-octahydro-11,13,15,17,22-pentahydroxy-6,10,12,14,16,18,20,23-octamethyl-, (6Z,8E,10S,11S,12R,13R,14R,15R,16R, 17S,18S,19E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 909.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.5±3.0 kJ/mol
Flash Point: 503.8±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 167.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 3
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 66.83
ACD/KOC (pH 5.5): 477.41
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 9.16
Polar Surface Area: 181 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 481.2±5.0 cm3

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