ChemSpider 2D Image | Methyl (1R,2R,4R,6R,8S,9S,13S,14R,15R,16S,17S)-4-hydroxy-15,16-bis(methoxymethoxy)-9,13-dimethyl-17H-spiro[5,18-dioxapentacyclo[12.5.0.0~1,6~.0~2,17~.0~8,13~]nonadecane-10,2'-[1,3]dioxolane]-17-carbox ylate | C27H42O11

Methyl (1R,2R,4R,6R,8S,9S,13S,14R,15R,16S,17S)-4-hydroxy-15,16-bis(methoxymethoxy)-9,13-dimethyl-17H-spiro[5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,2'-[1,3]dioxolane]-17-carbox ylate

  • Molecular FormulaC27H42O11
  • Average mass542.616 Da
  • Monoisotopic mass542.272705 Da
  • ChemSpider ID9988213

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

Methyl (1R,2R,4R,6R,8S,9S,13S,14R,15R,16S,17S)-4-hydroxy-15,16-bis(methoxymethoxy)-9,13-dimethyl-17H-spiro[5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,2'-[1,3]dioxolane]-17-carbox ylate [ACD/IUPAC 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: 611.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.1±6.0 kJ/mol
Flash Point: 194.9±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 132.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 204.73
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.89
ACD/KOC (pH 7.4): 204.73
Polar Surface Area: 120 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 412.7±5.0 cm3

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