ChemSpider 2D Image | (1S,4aS,12aS)-3-Acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-beta-D-arabino-hexopyranosyl)-beta-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydro-4a(4H)-tetra cenyl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranoside | C53H72O24

(1S,4aS,12aS)-3-Acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydro-4a(4H)-tetra cenyl 2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-arabino-hexopyranoside

  • Molecular FormulaC53H72O24
  • Average mass1093.124 Da
  • Monoisotopic mass1092.441406 Da
  • ChemSpider ID30791085

  • defined stereocentres - 23 of 23 defined stereocentres

More details:

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

(1S,4aS,12aS)-3-Acetyl-9-{[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydro-4a(4H)-tetra cenyl 2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-arabino-hexopyranoside [ACD/IUPAC Name]
(1S,4aS,12aS)-3-Acetyl-9-{[2,6-didesoxy-3-O-(2,6-didesoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-methoxy-8-methyl-4,5-dioxo-1,5,12,12a-tetrahydro-4a(4H)-tet racenyl-2,6-didesoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->3)-2,6-didesoxy-β-D-lyxo-hexopyranosyl-(1->3)-2,6-didesoxy-β-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
1,12(4H,5H)-Naphthacenedione, 2-acetyl-8-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy]-12a-[[O-2,6-dideoxy-3-C-methyl-β-D-ribo-hexopyranosyl-(1->;3)- O-2,6-dideoxy-β-D-lyxo-hexopyranosyl-(1->;3)-2,6-dideoxy-β-D-arabino-hexopyranosyl]oxy]-4a,12a-dihydro-3,10,11-trihydroxy-4-methoxy-9-methyl-, (4S,4aS,12aS)- [ACD/Index Name]
2,6-Didésoxy-3-C-méthyl-β-D-ribo-hexopyranosyl-(1->3)-2,6-didésoxy-β-D-lyxo-hexopyranosyl-(1->3)-2,6-didésoxy-β-D-arabino-hexopyranoside de (1S,4aS,12aS)-3-acétyl-9-{[2,6-didésoxy-3-O-(2,6-di désoxy-β-D-arabino-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy}-2,6,7-trihydroxy-1-méthoxy-8-méthyl-4,5-dioxo-1,5,12,12a-tétrahydro-4a(4H)-tétracényle [French] [ACD/IUPAC Name]
Premithramycin B

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 263.0±0.4 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 2.96
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 355 Å2
Polarizability: 104.2±0.5 10-24cm3
Surface Tension: 81.9±5.0 dyne/cm
Molar Volume: 716.6±5.0 cm3

Click to predict properties on the Chemicalize site


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