ChemSpider 2D Image | hainanxylogranin Q | C31H36O12

hainanxylogranin Q

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID94989077

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

[(1S,4R,5R,10R,14R,15S,16R,18S,19S,20R,22S)-22-Acétoxy-5-(3-furyl)-15,16-dihydroxy-4,12,18,20-tétraméthyl-7-oxo-6,11,13,21-tétraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-é ;n-19-yl]acétate de méthyle [French] [ACD/IUPAC Name]
9H-6,11b-Epoxy-8,10-methano-1H-cyclopenta[5,6][1,3]dioxolo[8,8a]naphtho[2,1-c]pyran-11-acetic acid, 15-(acetyloxy)-1-(3-furanyl)-3,7a,8,8a,10,11,11a,12,13,13a-decahydro-8,8a-dihydroxy-6,10,11a,13a-tet ramethyl-3-oxo-, methyl ester, (1R,4bR,7aR,8S,8aR,10S,11S,11aR,11bS,13aR,15S)- [ACD/Index Name]
hainanxylogranin Q
Methyl [(1S,4R,5R,10R,14R,15S,16R,18S,19S,20R,22S)-22-acetoxy-5-(3-furyl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]do cos-8-en-19-yl]acetate [ACD/IUPAC Name]
Methyl-[(1S,4R,5R,10R,14R,15S,16R,18S,19S,20R,22S)-22-acetoxy-5-(3-furyl)-15,16-dihydroxy-4,12,18,20-tetramethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]do cos-8-en-19-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 695.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.0±3.0 kJ/mol
Flash Point: 374.4±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 143.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.57
ACD/KOC (pH 5.5): 1824.85
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.56
ACD/KOC (pH 7.4): 1824.82
Polar Surface Area: 160 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 399.9±5.0 cm3

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