ChemSpider 2D Image | (1S,3S,7R,9S,11S,13S,17S,18S,19S)-18-Methyl-3,13-bis[(1S,2S)-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-glycero-pentopyranoside | C43H70O16

(1S,3S,7R,9S,11S,13S,17S,18S,19S)-18-Methyl-3,13-bis[(1S,2S)-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-glycero-pentopyranoside

  • Molecular FormulaC43H70O16
  • Average mass843.006 Da
  • Monoisotopic mass842.466370 Da
  • ChemSpider ID29213131

  • defined stereocentres - 17 of 21 defined stereocentres

More details:

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

(1S,3S,7R,9S,11S,13S,17S,18S,19S)-18-Methyl-3,13-bis[(1S,2S)-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-glycero-pentopyranoside [ACD/IUPAC Name]
(1S,3S,7R,9S,11S,13S,17S,18S,19S)-18-Methyl-3,13-bis[(1S,2S)-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-glycero-pentopyranosid [German] [ACD/IUPAC Name]
2,3,4-Tri-O-méthyl-β-D-glycéro-pentopyranoside de (1S,3S,7R,9S,11S,13S,17S,18S,19S)-18-méthyl-3,13-bis[(1S,2S)-2-méthylcyclopropyl]-5,15-dioxo-19-[(2,3,4-tri-O-méthyl-β-D-xylopyranosyl)oxy]-4,14 ,21,22-tétraoxatricyclo[15.3.1.17,11]docos-9-yle [French] [ACD/IUPAC Name]
clavosolide D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 873.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 126.9±3.0 kJ/mol
Flash Point: 341.4±34.3 °C
Index of Refraction: 1.528
Molar Refractivity: 211.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.69
ACD/KOC (pH 5.5): 2548.24
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.69
ACD/KOC (pH 7.4): 2548.24
Polar Surface Area: 163 Å2
Polarizability: 83.7±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 685.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement