ChemSpider 2D Image | Premithramycin A2' | C33H38O15

Premithramycin A2'

  • Molecular FormulaC33H38O15
  • Average mass674.646 Da
  • Monoisotopic mass674.221069 Da
  • ChemSpider ID30791088

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,4aS,12aS)-3-Acetyl-2,6,7,9-tetrahydroxy-1-methoxy-4,5-dioxo-1,5,12,12a-tetrahydro-4a(4H)-tetracenyl 2,6-dideoxy-3-O-(2,6-dideoxy-β-D-lyxo-hexopyranosyl)-β-D-arabino-hexopyranoside [ACD/IUPAC Name]
(1S,4aS,12aS)-3-Acetyl-2,6,7,9-tetrahydroxy-1-methoxy-4,5-dioxo-1,5,12,12a-tetrahydro-4a(4H)-tetracenyl-2,6-didesoxy-3-O-(2,6-didesoxy-β-D-lyxo-hexopyranosyl)-β-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
1,12(4H,5H)-Naphthacenedione, 2-acetyl-12a-[[2,6-dideoxy-3-O-(2,6-dideoxy-β-D-lyxo-hexopyranosyl)-β-D-arabino-hexopyranosyl]oxy]-4a,12a-dihydro-3,8,10,11-tetrahydroxy-4-methoxy-, (4S,4aS,12aS)- [ACD/Index Name]
2,6-Didésoxy-3-O-(2,6-didésoxy-β-D-lyxo-hexopyranosyl)-β-D-arabino-hexopyranoside de (1S,4aS,12aS)-3-acétyl-2,6,7,9-tétrahydroxy-1-méthoxy-4,5-dioxo-1,5,12,12a-tétrahydro-4a(4H)-tétracényle [French] [ACD/IUPAC Name]
Premithramycin A2'
(1S,4aS,12aS)-3-acetyl-2,6,7,9-tetrahydroxy-1-methoxy-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-β-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-β-D-arabino-hexopyranoside
premithramycin A2

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

Density: 1.6±0.1 g/cm3
Boiling Point: 904.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.8±3.0 kJ/mol
Flash Point: 288.1±27.8 °C
Index of Refraction: 1.695
Molar Refractivity: 161.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.20
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 239 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 90.4±5.0 dyne/cm
Molar Volume: 420.8±5.0 cm3

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