ChemSpider 2D Image | 2-[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(beta-D-Galactopyranosyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0~1,18~.0~3,17~.0~4,14~.0~7,12~.0~12,14~]tetracos-22-yl]-2 -propanyl acetate | C38H60O11

2-[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(β-D-Galactopyranosyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-22-yl]-2 -propanyl acetate

  • Molecular FormulaC38H60O11
  • Average mass692.876 Da
  • Monoisotopic mass692.413574 Da
  • ChemSpider ID8922542

  • defined stereocentres - 17 of 18 defined stereocentres

More details:

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

2-[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(β-D-Galactopyranosyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-22-yl]-2
 -propanyl acetate [ACD/IUPAC Name]
2-[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(β-D-Galactopyranosyloxy)-2-hydroxy-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-22-yl]-2
 -propanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-[(1S,2R,3S,4R,9S,12R,14S,17R,18R,19R,21R,22S)-9-(β-D-galactopyranosyloxy)-2-hydroxy-3,8,8,17,19-pentaméthyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tétrac os-22-yl]-2-propanyle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR)-11-[1-(acetyloxy)-1-methylethyl]heptadecahydro-13-hydroxy-1,1,7a,8,13a-pentamethyl-10,12a-epoxy-2H,5H-cyclopropa[1',8'a]nap hth[2',1':4,5]indeno[2,1-b]oxepin-2-yl [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 785.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.2±6.0 kJ/mol
Flash Point: 236.7±26.4 °C
Index of Refraction: 1.599
Molar Refractivity: 177.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.49
ACD/KOC (pH 5.5): 976.83
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.49
ACD/KOC (pH 7.4): 976.82
Polar Surface Area: 164 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 520.9±5.0 cm3

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