ChemSpider 2D Image | Methyl (2R,3R,3'R)-3-[(2,6-dideoxy-3-O-methyl-alpha-L-ribo-hexopyranosyl)oxy]-3',4,9,10'-tetrahydroxy-7-methoxy-5,8,9'-trioxo-4',5,8,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]ch romene]-7'-carboxylate | C33H30O17

Methyl (2R,3R,3'R)-3-[(2,6-dideoxy-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-3',4,9,10'-tetrahydroxy-7-methoxy-5,8,9'-trioxo-4',5,8,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]ch romene]-7'-carboxylate

  • Molecular FormulaC33H30O17
  • Average mass698.581 Da
  • Monoisotopic mass698.148315 Da
  • ChemSpider ID9977495

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

178182-49-5 [RN]
Methyl (2R,3R,3'R)-3-[(2,6-dideoxy-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-3',4,9,10'-tetrahydroxy-7-methoxy-5,8,9'-trioxo-4',5,8,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[4,3-g]ch romene]-7'-carboxylate [ACD/IUPAC Name]
Spiro[benzo[1,2-b:5,4-c']dipyran-2(3H),2'(3'H)-naphtho[2,3-b]furan]-7-carboxylic acid, 3'-[(2,6-dideoxy-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-4,5',8',9-tetrahydro-3,4',9',10-tetrahydroxy-7'-metho xy-5',8',9-trioxo-, methyl ester, (2R,3R,3'R)- [ACD/Index Name]
Heliquinomycin
methyl (2R,3R,3'R)-3,4',9',10-tetrahydroxy-3'-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate

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

Density: 1.7±0.1 g/cm3
Boiling Point: 966.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.4±3.0 kJ/mol
Flash Point: 310.6±27.8 °C
Index of Refraction: 1.721
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 31.54
ACD/KOC (pH 5.5): 369.46
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.06
Polar Surface Area: 243 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 99.3±5.0 dyne/cm
Molar Volume: 404.1±5.0 cm3

Click to predict properties on the Chemicalize site


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