ChemSpider 2D Image | (1S,17R,20R)-3,7,9-Trihydroxy-17-methyl-5,12-dioxo-16,21-dioxapentacyclo[15.3.1.0~2,15~.0~4,13~.0~6,11~]henicosa-2(15),3,6,8,10,13-hexaen-20-yl 4-O-methyl-beta-D-glucopyranoside | C27H28O13

(1S,17R,20R)-3,7,9-Trihydroxy-17-methyl-5,12-dioxo-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-20-yl 4-O-methyl-β-D-glucopyranoside

  • Molecular FormulaC27H28O13
  • Average mass560.503 Da
  • Monoisotopic mass560.153015 Da
  • ChemSpider ID78438085

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,17R,20R)-3,7,9-Trihydroxy-17-methyl-5,12-dioxo-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-20-yl 4-O-methyl-β-D-glucopyranoside [ACD/IUPAC Name]
(1S,17R,20R)-3,7,9-Trihydroxy-17-methyl-5,12-dioxo-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaen-20-yl-4-O-methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2,6-Epoxy-2H-anthra[2,3-b]oxocin-8,13-dione, 3,4,5,6-tetrahydro-7,9,11-trihydroxy-2-methyl-5-[(4-O-methyl-β-D-glucopyranosyl)oxy]-, (2R,5R,6S)- [ACD/Index Name]
4-O-Méthyl-β-D-glucopyranoside de (1S,17R,20R)-3,7,9-trihydroxy-17-méthyl-5,12-dioxo-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]hénicosa-2(15),3,6,8,10,13-hexaén-20-yle [French] [ACD/IUPAC Name]
Nidurufin-2'-(4-O-methyl)-β-D-glucopyranose

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

Density: 1.7±0.1 g/cm3
Boiling Point: 815.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 273.7±27.8 °C
Index of Refraction: 1.729
Molar Refractivity: 130.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 195.68
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 102.7±5.0 dyne/cm
Molar Volume: 328.0±5.0 cm3

Click to predict properties on the Chemicalize site


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