Found 1 result

Search term: 78445085 (Found by CSID)
ChemSpider 2D Image | (1S,2R,3aS,4S,8S,10S,13aR)-2-(Dimethoxymethyl)-1,2,4,10,12,13a-hexahydroxy-1-(hydroxymethyl)-7-methoxy-5-methyl-11-oxo-1,3a,4,8,9,10,11,13a-octahydro-2H-furo[3,2-b]naphtho[2,3-h]chromen-8-yl 4-O-acety l-2,6-dideoxy-3-C-methylhexopyranoside | C34H44O18

(1S,2R,3aS,4S,8S,10S,13aR)-2-(Dimethoxymethyl)-1,2,4,10,12,13a-hexahydroxy-1-(hydroxymethyl)-7-methoxy-5-methyl-11-oxo-1,3a,4,8,9,10,11,13a-octahydro-2H-furo[3,2-b]naphtho[2,3-h]chromen-8-yl 4-O-acety l-2,6-dideoxy-3-C-methylhexopyranoside

  • Molecular FormulaC34H44O18
  • Average mass740.702 Da
  • Monoisotopic mass740.252747 Da
  • ChemSpider ID78445085

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(1S,2R,3aS,4S,8S,10S,13aR)-2-(Dimethoxymethyl)-1,2,4,10,12,13a-hexahydroxy-1-(hydroxymethyl)-7-methoxy-5-methyl-11-oxo-1,3a,4,8,9,10,11,13a-octahydro-2H-furo[3,2-b]naphtho[2,3-h]chromen-8-yl 4-O-acety l-2,6-dideoxy-3-C-methylhexopyranoside [ACD/IUPAC Name]
(1S,2R,3aS,4S,8S,10S,13aR)-2-(Dimethoxymethyl)-1,2,4,10,12,13a-hexahydroxy-1-(hydroxymethyl)-7-methoxy-5-methyl-11-oxo-1,3a,4,8,9,10,11,13a-octahydro-2H-furo[3,2-b]naphtho[2,3-h]chromen-8-yl-4-O-acety l-2,6-didesoxy-3-C-methylhexopyranosid [German] [ACD/IUPAC Name]
11H-Anthra[1,2-b]furo[2,3-e]pyran-11-one, 8-[(4-O-acetyl-2,6-dideoxy-3-C-methylhexopyranosyl)oxy]-2-(dimethoxymethyl)-1,2,3a,4,8,9,10,13a-octahydro-1,2,4,10,12,13a-hexahydroxy-1-(hydroxymethyl)-7-meth oxy-5-methyl-, (1S,2R,3aS,4S,8S,10S,13aR)- [ACD/Index Name]
4-O-Acétyl-2,6-didésoxy-3-C-méthylhexopyranoside de (1S,2R,3aS,4S,8S,10S,13aR)-2-(diméthoxyméthyl)-1,2,4,10,12,13a-hexahydroxy-1-(hydroxyméthyl)-7-méthoxy-5-méthyl-11-oxo-1,3a,4,8,9,10,11,13a-octahydr o-2H-furo[3,2-b]naphto[2,3-h]chromén-8-yle [French] [ACD/IUPAC Name]
trioxacarcin E

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

Density: 1.6±0.1 g/cm3
Boiling Point: 952.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.2±3.0 kJ/mol
Flash Point: 297.3±27.8 °C
Index of Refraction: 1.677
Molar Refractivity: 173.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 216.60
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 6.55
ACD/KOC (pH 7.4): 109.85
Polar Surface Area: 270 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 90.0±5.0 dyne/cm
Molar Volume: 460.9±5.0 cm3

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