ChemSpider 2D Image | (1S,3S,7S,8S,9S,11S,13S,17S,18S,19S)-8,18-Dimethyl-3,13-bis[(1R,2R)-2-methylcyclopropyl]-5,15-dioxo-19-[(2,3,4-tri-O-methyl-beta-D-xylopyranosyl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.1~7,11~]docos-9 -yl 2,3,4-tri-O-methyl-beta-D-xylopyranoside | C44H72O16

(1S,3S,7S,8S,9S,11S,13S,17S,18S,19S)-8,18-Dimethyl-3,13-bis[(1R,2R)-2-methylcyclopropyl]-5,15-dioxo-19-[(2,3,4-tri-O-methyl-β-D-xylopyranosyl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docos-9 -yl 2,3,4-tri-O-methyl-β-D-xylopyranoside

  • Molecular FormulaC44H72O16
  • Average mass857.033 Da
  • Monoisotopic mass856.482056 Da
  • ChemSpider ID10021044

  • defined stereocentres - 22 of 22 defined stereocentres

More details:

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(1S,3S,7S,8S,9S,11S,13S,17S,18S,19S)-8,18-Dimethyl-3,13-bis[(1R,2R)-2-methylcyclopropyl]-5,15-dioxo-19-[(2,3,4-tri-O-methyl-β-D-xylopyranosyl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docos-9 -yl 2,3,4-tri-O-methyl-β-D-xylopyranoside [ACD/IUPAC Name]
(1S,3S,7S,8S,9S,11S,13S,17S,18S,19S)-8,18-Dimethyl-3,13-bis[(1R,2R)-2-methylcyclopropyl]-5,15-dioxo-19-[(2,3,4-tri-O-methyl-β-D-xylopyranosyl)oxy]-4,14,21,22-tetraoxatricyclo[15.3.1.17,11]docos-9 -yl-2,3,4-tri-O-methyl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
2,3,4-Tri-O-méthyl-β-D-xylopyranoside de (1S,3S,7S,8S,9S,11S,13S,17S,18S,19S)-8,18-diméthyl-3,13-bis[(1R,2R)-2-méthylcyclopropyl]-5,15-dioxo-19-[(2,3,4-tri-O-méthyl-β-D-xylopyranosyl)oxy]-4,14,2 1,22-tétraoxatricyclo[15.3.1.17,11]docos-9-yle [French] [ACD/IUPAC Name]
()-clavosolide A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 876.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.3±3.0 kJ/mol
Flash Point: 341.2±34.3 °C
Index of Refraction: 1.526
Molar Refractivity: 215.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1012.37
ACD/KOC (pH 5.5): 4929.72
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1012.37
ACD/KOC (pH 7.4): 4929.72
Polar Surface Area: 163 Å2
Polarizability: 85.5±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 702.0±5.0 cm3

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