ChemSpider 2D Image | (3S,3aS,5R,9R,9aR)-5-Hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)- alpha-D-galactopyranoside | C35H36NO12

(3S,3aS,5R,9R,9aR)-5-Hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)- α-D-galactopyranoside

  • Molecular FormulaC35H36NO12
  • Average mass662.659 Da
  • Monoisotopic mass662.223206 Da
  • ChemSpider ID4451049

  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3S,3aS,5R,9R,9aR)-5-Hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)- ;α-D-galactopyranoside [ACD/IUPAC Name]
α-D-Galactopyranoside, (3S,3aS,5R,9R,9aR)-3a,5,9,9a-tetrahydro-5-hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]spiro[s-indaceno[2,1-b]furan-3(2H),1'(2'H)-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)- [ACD/Index Name]
NCS
SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]

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

Density:
Boiling Point: 935.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.6±3.0 kJ/mol
Flash Point: 519.7±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.04
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 21.71
Polar Surface Area: 184 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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