ChemSpider 2D Image | Amarogentin | C29H30O13

Amarogentin

  • Molecular FormulaC29H30O13
  • Average mass586.541 Da
  • Monoisotopic mass586.168640 Da
  • ChemSpider ID103033

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate
(4aS,5R,6S)-1-Oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2-O-[(3,3',5-trihydroxy-2-biphenylyl)carbonyl]-β-D-glucopyranoside [ACD/IUPAC Name]
(4aS,5R,6S)-1-Oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-β-D-glucopyranoside
(4aS,5R,6S)-1-Oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl-2-O-[(3,3',5-trihydroxy-2-biphenylyl)carbonyl]-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(4aS,5R,6S)-5-ethenyl-1-oxo-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-β-D-glucopyranoside
[4aS-(4aa,5b,6a)]-3,3',5-Trihydroxy[1,1'-biphenyl]-2-carboxylic Acid 2-Ester with 5-Ethenyl-6-(b-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one
1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-((2-O-((3,3',5-trihydroxy(1,1'-biphenyl)-2-yl)carbonyl)-β-D-glucopyranosyl)oxy)-, (4aS,5R,6S)-
1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-4,4a,5,6-tetrahydro-6-[[2-O-[(3,3',5-trihydroxy[1,1'-biphenyl]-2-yl)carbonyl]-β-D-glucopyranosyl]oxy]-, (4aS,5R,6S)- [ACD/Index Name]
21018-84-8 [RN]
2-O-[(3,3',5-Trihydroxy-2-biphénylyl)carbonyl]-β-D-glucopyranoside de (4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tétrahydro-1H,3H-pyrano[3,4-c]pyran-6-yle [French] [ACD/IUPAC Name]
More...

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

C09767 [DBID]
CHEBI:2622 [DBID]
  • Miscellaneous

    • Chemical Class:

      A secoiridoid glycoside that consists of (4a<stereo>S</stereo>,5<stereo>R</stereo>,6<stereo>R</stereo>)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1<element>H</element>,3<element>H</element>-pyrano[3,4-< ital>c</ital>]pyran-1-one having a 2-<element>O</element>-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-<stereo>beta</stereo>-<stereo>D</stereo>-glucopyranosyl group attached at position 6 via a glycosi dic linkage. ChEBI CHEBI:2622
      A secoiridoid glycoside that consists of (4aS,5R,6R)-5-ethenyl-6-hydroxy-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-1-one having a 2-O-[(3,3',5-trihydroxybiphenyl-2-yl)carbonyl]-beta-D-glucopyranos yl group attached at position 6 via a glycosidic linkage. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2622, CHEBI:2622

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

Density: 1.6±0.1 g/cm3
Boiling Point: 928.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.5±3.0 kJ/mol
Flash Point: 306.9±27.8 °C
Index of Refraction: 1.693
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.52
ACD/KOC (pH 5.5): 321.78
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 9.06
ACD/KOC (pH 7.4): 129.38
Polar Surface Area: 202 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 89.3±5.0 dyne/cm
Molar Volume: 368.9±5.0 cm3

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