ChemSpider 2D Image | Methyl [(1S,3S,5R,7S,8R,10R,11S,12S,13S)-5,11-diacetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0~1,12~.0~3,8~]heptadec-7-yl]acetate | C31H38O11

Methyl [(1S,3S,5R,7S,8R,10R,11S,12S,13S)-5,11-diacetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadec-7-yl]acetate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID23310452

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

[(1S,3S,5R,7S,8R,10R,11S,12S,13S)-5,11-Diacétoxy-13-(3-furyl)-6,6,8,12-tétraméthyl-17-méthylène-9,15-dioxo-2,14-dioxatétracyclo[8.6.1.01,12.03,8]heptadéc-7-yl]acétate de méthyle [French] [ACD/IUPAC Name]
6,12a-methano-2H,4H-pyrano[4,3-b][1]benzoxocin-8-acetic acid, 5,10-bis(acetyloxy)-4-(3-furanyl)undecahydro-4a,7a,9,9-tetramethyl-13-methylene-2,7-dioxo-, methyl ester, (4R,4aS,5S,6R,7aR,8S,10R,11aS,12aS)-
6,12a-Methano-2H,4H-pyrano[4,3-b][1]benzoxocin-8-acetic acid, 5,10-bis(acetyloxy)-4-(3-furanyl)undecahydro-4a,7a,9,9-tetramethyl-13-methylene-2,7-dioxo-, methyl ester, (4S,4aS,5S,6R,7aR,8S,10R,11aS,12 aS)- [ACD/Index Name]
Methyl [(1S,3S,5R,7S,8R,10R,11S,12S,13S)-5,11-diacetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadec-7-yl]acetate [ACD/IUPAC Name]
methyl [(4R,4aS,5S,6R,7aR,8S,10R,11aS,12aS)-5,10-bis(acetyloxy)-4-(furan-3-yl)-4a,7a,9,9-tetramethyl-13-methylidene-2,7-dioxododecahydro-4H-6,12a-methanopyrano[4,3-b][1]benzoxocin-8-yl]acetate
Methyl-[(1S,3S,5R,7S,8R,10R,11S,12S,13S)-5,11-diacetoxy-13-(3-furyl)-6,6,8,12-tetramethyl-17-methylen-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadec-7-yl]acetat [German] [ACD/IUPAC Name]
cipatrijugin D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 668.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.2±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 144.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 325.80
ACD/KOC (pH 5.5): 2189.66
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 325.80
ACD/KOC (pH 7.4): 2189.66
Polar Surface Area: 145 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 451.0±5.0 cm3

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