ChemSpider 2D Image | (2S,3R,4S,5E)-4-Hydroxy-3,5-dimethyl-1-[(1R,2S,4aS,6S,8aR)-1,3,6,8-tetramethyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-5-octen-2-yl beta-D-glucopyranoside | C33H54O9

(2S,3R,4S,5E)-4-Hydroxy-3,5-dimethyl-1-[(1R,2S,4aS,6S,8aR)-1,3,6,8-tetramethyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-5-octen-2-yl β-D-glucopyranoside

  • Molecular FormulaC33H54O9
  • Average mass594.776 Da
  • Monoisotopic mass594.376770 Da
  • ChemSpider ID59700872

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2S,3R,4S,5E)-4-Hydroxy-3,5-dimethyl-1-[(1R,2S,4aS,6S,8aR)-1,3,6,8-tetramethyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-5-octen-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4S,5E)-4-Hydroxy-3,5-dimethyl-1-[(1R,2S,4aS,6S,8aR)-1,3,6,8-tetramethyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalinyl]-5-octen-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(2S,3R,4S,5E)-4-Hydroxy-3,5-dimethyl-1-[(1R,2S,4aS,6S,8R,8aR)-1,3,6,8-tetramethyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]-5-octen-2-yl β-D-glucopyranoside [ACD/IUPAC Name]
(2S,3R,4S,5E)-4-Hydroxy-3,5-dimethyl-1-[(1R,2S,4aS,6S,8R,8aR)-1,3,6,8-tetramethyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalinyl]-5-octen-2-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1-Naphthalenepropanal, 2-[(2S,3R,4S,5E)-2-(β-D-glucopyranosyloxy)-4-hydroxy-3,5-dimethyl-5-octen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1,3,6,8-tetramethyl-β-oxo-, (1R,2S,4aS,6S,8aR)- [ACD/Index Name]
1-Naphthalenepropanal, 2-[(2S,3R,4S,5E)-2-(β-D-glucopyranosyloxy)-4-hydroxy-3,5-dimethyl-5-octen-1-yl]-1,2,4a,5,6,7,8,8a-octahydro-1,3,6,8-tetramethyl-β-oxo-, (1R,2S,4aS,6S,8R,8aR)- [ACD/Index Name]
β-D-Glucopyranoside de (2S,3R,4S,5E)-4-hydroxy-3,5-diméthyl-1-[(1R,2S,4aS,6S,8aR)-1,3,6,8-tétraméthyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphtalényl]-5-octén-2-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside de (2S,3R,4S,5E)-4-hydroxy-3,5-diméthyl-1-[(1R,2S,4aS,6S,8R,8aR)-1,3,6,8-tétraméthyl-1-(3-oxopropanoyl)-1,2,4a,5,6,7,8,8a-octahydro-2-naphtalényl]-5-octén-2-yle [French] [ACD/IUPAC Name]
Aldecalmycin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 742.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 123.6±6.0 kJ/mol
Flash Point: 228.0±26.4 °C
Index of Refraction: 1.554
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 444.05
ACD/KOC (pH 5.5): 2395.97
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 16.88
ACD/KOC (pH 7.4): 91.07
Polar Surface Area: 154 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 497.8±5.0 cm3

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