ChemSpider 2D Image | (1'R,2S,3'R,6'R,8'R,13'S,14'R,17'R,18'E,20'Z,24'R,25'S)-6',14'-Dihydroxy-17'-[(1R)-1-hydroxyethyl]-5',13',25'-trimethyl-11'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.0~3,8~.0~8,2 5~]heptacosa[4,18,20]triene]-11',22'-dione | C29H40O10

(1'R,2S,3'R,6'R,8'R,13'S,14'R,17'R,18'E,20'Z,24'R,25'S)-6',14'-Dihydroxy-17'-[(1R)-1-hydroxyethyl]-5',13',25'-trimethyl-11'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.03,8.08,2 5]heptacosa[4,18,20]triene]-11',22'-dione

  • Molecular FormulaC29H40O10
  • Average mass548.622 Da
  • Monoisotopic mass548.262146 Da
  • ChemSpider ID24676717

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1'R,2S,3'R,6'R,8'R,13'S,14'R,17'R,18'E,20'Z,24'R,25'S)-6',14'-Dihydroxy-17'-[(1R)-1-hydroxyethyl]-5',13',25'-trimethyl-11'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.03,8.08,2 5]heptacosa[4,18,20]triene]-11',22'-dione [ACD/IUPAC Name]
BACCHARANOID B1

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

Density: 1.3±0.1 g/cm3
Boiling Point: 812.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.5±6.0 kJ/mol
Flash Point: 266.4±27.8 °C
Index of Refraction: 1.593
Molar Refractivity: 139.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -0.62
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 53.75
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.84
ACD/KOC (pH 7.4): 53.75
Polar Surface Area: 144 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 410.5±5.0 cm3

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