ChemSpider 2D Image | [({(5S,6S)-1,6,9,14-Tetrahydroxy-3-methyl-8,13-dioxo-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-11-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-5,6,8,13-tetrahydrobenzo[a]tetracen-2 -yl}carbonyl)amino]acetic acid (non-preferred name) | C37H37NO19

[({(5S,6S)-1,6,9,14-Tetrahydroxy-3-methyl-8,13-dioxo-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-11-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-5,6,8,13-tetrahydrobenzo[a]tetracen-2 -yl}carbonyl)amino]acetic acid (non-preferred name)

  • Molecular FormulaC37H37NO19
  • Average mass799.685 Da
  • Monoisotopic mass799.195984 Da
  • ChemSpider ID78445151

  • defined stereocentres - 2 of 11 defined stereocentres

More details:

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

[({(5S,6S)-1,6,9,14-Tetrahydroxy-3-methyl-8,13-dioxo-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-11-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-5,6,8,13-tetrahydrobenzo[a]tetracen-2 -yl}carbonyl)amino]acetic acid (non-preferred name) [ACD/IUPAC Name]
[({(5S,6S)-1,6,9,14-Tetrahydroxy-3-methyl-8,13-dioxo-5-[(3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy]-11-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-5,6,8,13-tetrahydrobenzo[a]tetracen-2 -yl}carbonyl)amino]essigsäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide [({(5S,6S)-1,6,9,14-tétrahydroxy-3-méthyl-8,13-dioxo-5-[(3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl)oxy]-11-[(3,4,5-trihydroxytétrahydro-2H-pyran-2-yl)oxy]-5,6,8,13-tétrahydrobenzo[a]tétr acén-2-yl}carbonyl)amino]acétique (non-preferred name) [French] [ACD/IUPAC Name]
Hexopyranoside, (5S,6S)-2-[[(carboxymethyl)amino]carbonyl]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-11-(pentopyranosyloxy)benzo[a]naphthacen-5-yl 6-deoxy- [ACD/Index Name]
Pradimicin-T2

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1157.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 179.0±3.0 kJ/mol
Flash Point: 653.7±34.3 °C
Index of Refraction: 1.797
Molar Refractivity: 183.6±0.4 cm3
#H bond acceptors: 20
#H bond donors: 12
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.07
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 340 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 135.6±5.0 dyne/cm
Molar Volume: 430.8±5.0 cm3

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