ChemSpider 2D Image | Premithramycin A1 | C27H28O12

Premithramycin A1

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID30791089

  • defined stereocentres - 7 of 7 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-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-β-D-arabino-hexopyranosid [German] [ACD/IUPAC Name]
1,12(4H,5H)-Naphthacenedione, 2-acetyl-12a-[(2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-4a,12a-dihydro-3,8,10,11-tetrahydroxy-4-methoxy-, (4S,4aS,12aS)- [ACD/Index Name]
2,6-Didésoxy-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 A1

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

Density: 1.6±0.1 g/cm3
Boiling Point: 802.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 269.2±27.8 °C
Index of Refraction: 1.719
Molar Refractivity: 131.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): -2.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 95.3±5.0 dyne/cm
Molar Volume: 331.9±5.0 cm3

Click to predict properties on the Chemicalize site


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