ChemSpider 2D Image | (1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside | C31H51NO10

(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,6-dideoxy-3-(dimethylamino)-β-D-glucopyranoside

  • Molecular FormulaC31H51NO10
  • Average mass597.737 Da
  • Monoisotopic mass597.351318 Da
  • ChemSpider ID52085746

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl 3,6-dideoxy-3-(dimethylamino)-β-D-glucopyranoside [ACD/IUPAC Name]
(1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-Ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl-3,6-didesoxy-3-(dimethylamino)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
3,6-Didésoxy-3-(diméthylamino)-β-D-glucopyranoside de (1S,2R,3R,7R,8S,9S,10R,12R,14Z,16S)-3-éthyl-7-hydroxy-2,8,12,16-tétraméthyl-5,13-dioxo-10-(2-oxoéthyl)-4,17-dioxabicyclo[14.1.0]heptadéc-14-én- 9-yle [French] [ACD/IUPAC Name]
4,17-Dioxabicyclo[14.1.0]heptadec-14-ene-10-acetaldehyde, 9-[[3,6-dideoxy-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-, (1S,2R,3R,7R,8S,9S,10R,12R,1 4Z,16S)- [ACD/Index Name]
25339-90-6 [RN]
Cirramycin A1

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

UNII:1CV2O1UP9R [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 769.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.8±6.0 kJ/mol
Flash Point: 419.4±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 155.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 69.25
Polar Surface Area: 155 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 493.1±5.0 cm3

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