ChemSpider 2D Image | (1'R,2'R,4'E,6'R,9'S,11'E,13'S,14'R,17'R,18'R,21'S,23'R,26'R)-17'-Butyl-2',9',13',18',26'-pentahydroxy-4',6',14'-trimethyl-7'H,15'H-spiro[oxirane-2,10'-[16,27,28]trioxatricyclo[19.5.1.1~1,23~]octacosa [4,11]diene]-7',15'-dione | C33H52O11

(1'R,2'R,4'E,6'R,9'S,11'E,13'S,14'R,17'R,18'R,21'S,23'R,26'R)-17'-Butyl-2',9',13',18',26'-pentahydroxy-4',6',14'-trimethyl-7'H,15'H-spiro[oxirane-2,10'-[16,27,28]trioxatricyclo[19.5.1.11,23]octacosa [4,11]diene]-7',15'-dione

  • Molecular FormulaC33H52O11
  • Average mass624.759 Da
  • Monoisotopic mass624.350952 Da
  • ChemSpider ID9888999

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(1'R,2'R,4'E,6'R,9'S,11'E,13'S,14'R,17'R,18'R,21'S,23'R,26'R)-17'-Butyl-2',9',13',18',26'-pentahydroxy-4',6',14'-trimethyl-7'H,15'H-spiro[oxirane-2,10'-[16,27,28]trioxatricyclo[19.5.1.11,23]octacosa [4,11]diene]-7',15'-dione [ACD/IUPAC Name]
Spiro[oxirane-2,10'-[16,27,28]trioxatricyclo[19.5.1.11,23]octacosa[4,11]diene]-7',15'-dione, 17'-butyl-2',9',13',18',26'-pentahydroxy-4',6',14'-trimethyl-, (1'R,2'R,4'E,6'R,9'S,11'E,13'S,14'R,17'R,1 8'R,21'S,23'R,26'R)- [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: 862.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.5±6.0 kJ/mol
Flash Point: 270.3±27.8 °C
Index of Refraction: 1.572
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.59
ACD/KOC (pH 5.5): 213.31
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.59
ACD/KOC (pH 7.4): 213.31
Polar Surface Area: 176 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 489.4±5.0 cm3

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