ChemSpider 2D Image | (1'R,2S,2'S,3'S,4S,6'S,8'S,9'R,11'S,12'S,13'S,15'R,17'R,20'S,21'R)-4,5,5,11',17'-Pentamethyldihydro-3H-spiro[furan-2,18'-[14,16,19]trioxaheptacyclo[11.8.1.1~2,20~.0~1,15~.0~3,12~.0~6,11~.0~17,21~]tric osane]-8',9'-diyl diacetate | C32H46O8

(1'R,2S,2'S,3'S,4S,6'S,8'S,9'R,11'S,12'S,13'S,15'R,17'R,20'S,21'R)-4,5,5,11',17'-Pentamethyldihydro-3H-spiro[furan-2,18'-[14,16,19]trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tric osane]-8',9'-diyl diacetate

  • Molecular FormulaC32H46O8
  • Average mass558.703 Da
  • Monoisotopic mass558.319275 Da
  • ChemSpider ID9493909

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1'R,2S,2'S,3'S,4S,6'S,8'S,9'R,11'S,12'S,13'S,15'R,17'R,20'S,21'R)-4,5,5,11',17'-Pentamethyldihydro-3H-spiro[furan-2,18'-[14,16,19]trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tric osane]-8',9'-diyl diacetate [ACD/IUPAC Name]
mollisoside B2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 250.7±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 144.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1120.71
ACD/KOC (pH 5.5): 5301.84
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1120.71
ACD/KOC (pH 7.4): 5301.84
Polar Surface Area: 90 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 439.4±5.0 cm3

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