ChemSpider 2D Image | (1R,3Z,7S,9E,11S,15S,17R,18S)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-18-methoxy-15-methyl-13-methylene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trie n-5-one | C31H44O7

(1R,3Z,7S,9E,11S,15S,17R,18S)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-18-methoxy-15-methyl-13-methylene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trie n-5-one

  • Molecular FormulaC31H44O7
  • Average mass528.677 Da
  • Monoisotopic mass528.308716 Da
  • ChemSpider ID9584849

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,3Z,7S,9E,11S,15S,17R,18S)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-18-methoxy-15-methyl-13-methylen-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien -5-on [German] [ACD/IUPAC Name]
(1R,3Z,7S,9E,11S,15S,17R,18S)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-2-propen-1-yl}-18-methoxy-15-methyl-13-methylene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trie n-5-one [ACD/IUPAC Name]
(1R,3Z,7S,9E,11S,15S,17R,18S)-11-Hydroxy-7-{(1S,2E)-1-hydroxy-3-[(2S)-4-méthyl-3,6-dihydro-2H-pyran-2-yl]-2-propén-1-yl}-18-méthoxy-15-méthyl-13-méthylène-6,21-dioxabicyclo[15.3.1]hénicosa-3,9,19-trié n-5-one [French] [ACD/IUPAC Name]
6,21-Dioxabicyclo[15.3.1]heneicosa-3,9,19-trien-5-one, 7-[(1S,2E)-3-[(2S)-3,6-dihydro-4-methyl-2H-pyran-2-yl]-1-hydroxy-2-propen-1-yl]-11-hydroxy-18-methoxy-15-methyl-13-methylene-, (1R,3Z,7S,9E,11S,1 5S,17R,18S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 704.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.8±6.0 kJ/mol
Flash Point: 223.0±26.4 °C
Index of Refraction: 1.557
Molar Refractivity: 148.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.56
ACD/KOC (pH 5.5): 2570.27
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.56
ACD/KOC (pH 7.4): 2570.27
Polar Surface Area: 94 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 460.8±5.0 cm3

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