ChemSpider 2D Image | subulatin | C32H34O18

subulatin

  • Molecular FormulaC32H34O18
  • Average mass706.602 Da
  • Monoisotopic mass706.174500 Da
  • ChemSpider ID8028874

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(6R)-2,6-Anhydro-3-deoxy-6-[(1R)-1,2-dihydroxyethyl]-5-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-4-O-{(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-2-propenoyl}-L-erythro-hex-2-enonic acid [ACD/IUPAC Name]
(6R)-2,6-Anhydro-3-desoxy-6-[(1R)-1,2-dihydroxyethyl]-5-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-4-O-{(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-2-propenoyl}-L-erythro-hex-2-enonsäure [German] [ACD/IUPAC Name]
Acide (6R)-2,6-anhydro-3-désoxy-6-[(1R)-1,2-dihydroxyéthyl]-5-O-[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]-4-O-{(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxyphényl]-2-propenoyl}-L-érythro-hex-2-énoni que [French] [ACD/IUPAC Name]
D-manno-Oct-2-enonic acid, 2,6-anhydro-3-deoxy-5-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-4-O-[(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propen-1-yl]- [ACD/Index Name]
subulatin
2,6-anhydro-3-deoxy-6-(1,2-dihydroxyethyl)-5-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-4-O-{(2E)-3-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]prop-2-enoyl}-L-erythro-hex-2-enonic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1062.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.0±3.0 kJ/mol
Flash Point: 337.5±27.8 °C
Index of Refraction: 1.723
Molar Refractivity: 163.7±0.4 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -1.54
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 300 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 111.0±5.0 dyne/cm
Molar Volume: 413.1±5.0 cm3

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