ChemSpider 2D Image | 2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-Hydroxy-3,8,8,17,19,21-hexamethyl-9-(beta-D-xylopyranosyloxy)-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 | C38H60O10

2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-Hydroxy-3,8,8,17,19,21-hexamethyl-9-(β-D-xylopyranosyloxy)-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-22-yl] -2-propanyl acetate

  • Molecular FormulaC38H60O10
  • Average mass676.877 Da
  • Monoisotopic mass676.418640 Da
  • ChemSpider ID58987454

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-Hydroxy-3,8,8,17,19,21-hexamethyl-9-(β-D-xylopyranosyloxy)-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,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-Hydroxy-3,8,8,17,19,21-hexamethyl-9-(β-D-xylopyranosyloxy)-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,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19,21-hexaméthyl-9-(β-D-xylopyranosyloxy)-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tétr acos-22-yl]-2-propanyle [French] [ACD/IUPAC Name]
β-D-Xylopyranoside, (2S,4aR,5aS,7aR,7bR,8R,10R,11R,12aS,13R,13aS,13bR,15aR)-11-[1-(acetyloxy)-1-methylethyl]heptadecahydro-13-hydroxy-1,1,7a,8,10,13a-hexamethyl-10,12a-epoxy-2H,5H-cyclopropa[1',8'a ]naphth[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: 747.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.4±6.0 kJ/mol
Flash Point: 224.1±26.4 °C
Index of Refraction: 1.590
Molar Refractivity: 176.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 6.85
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1620.76
ACD/KOC (pH 5.5): 6904.22
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1620.75
ACD/KOC (pH 7.4): 6904.19
Polar Surface Area: 144 Å2
Polarizability: 70.0±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 522.9±5.0 cm3

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