ChemSpider 2D Image | (1'S,2S,3'R,6S,7'R,8'Z,15'S,16'R,17'R,18'R,19'S,20'S,21'R,22'Z,26'S,30'S)-3',15',16',17',18',20',21'-Heptahydroxy-6-[(2S)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-3,4,5,6-tetrahydro-24'H-spiro [pyran-2,28'-[4,25,29]trioxatricyclo[24.3.1.0~3,7~]triaconta[8,22]dien]-24'-one | C41H70O13

(1'S,2S,3'R,6S,7'R,8'Z,15'S,16'R,17'R,18'R,19'S,20'S,21'R,22'Z,26'S,30'S)-3',15',16',17',18',20',21'-Heptahydroxy-6-[(2S)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-3,4,5,6-tetrahydro-24'H-spiro [pyran-2,28'-[4,25,29]trioxatricyclo[24.3.1.03,7]triaconta[8,22]dien]-24'-one

  • Molecular FormulaC41H70O13
  • Average mass770.987 Da
  • Monoisotopic mass770.481628 Da
  • ChemSpider ID79715721

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1'S,2S,3'R,6S,7'R,8'Z,15'S,16'R,17'R,18'R,19'S,20'S,21'R,22'Z,26'S,30'S)-3',15',16',17',18',20',21'-Heptahydroxy-6-[(2S)-2-hydroxybutyl]-5',5',15',19',21',30'-hexamethyl-3,4,5,6-tetrahydro-24'H-spiro ;[pyran-2,28'-[4,25,29]trioxatricyclo[24.3.1.03,7]triaconta[8,22]dien]-24'-one [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: 873.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.2±6.0 kJ/mol
Flash Point: 253.7±27.8 °C
Index of Refraction: 1.574
Molar Refractivity: 202.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.44
ACD/KOC (pH 5.5): 1342.23
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.44
ACD/KOC (pH 7.4): 1342.21
Polar Surface Area: 216 Å2
Polarizability: 80.4±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 614.2±5.0 cm3

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