ChemSpider 2D Image | [(2R,3S,4S,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-2,3,11-Trihydroxy-10-(hydroxymethyl)-4,7a,10,13a,15b-pentamethyl-5-oxo-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphth o[2',1':4,5]cyclohepta[1,2-a]naphthalen-4-yl]methyl (2E)-3-(4-hydroxyphenyl)acrylate | C39H54O8

[(2R,3S,4S,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-2,3,11-Trihydroxy-10-(hydroxymethyl)-4,7a,10,13a,15b-pentamethyl-5-oxo-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphth o[2',1':4,5]cyclohepta[1,2-a]naphthalen-4-yl]methyl (2E)-3-(4-hydroxyphenyl)acrylate

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID95502734

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2E)-3-(4-Hydroxyphényl)acrylate de [(2R,3S,4S,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-2,3,11-trihydroxy-10-(hydroxyméthyl)-4,7a,10,13a,15b-pentaméthyl-5-oxo-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13 b,14,15,15a,15b-icosahydro-1H-naphto[2',1':4,5]cyclohepta[1,2-a]naphtalén-4-yl]méthyle [French] [ACD/IUPAC Name]
[(2R,3S,4S,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-2,3,11-Trihydroxy-10-(hydroxymethyl)-4,7a,10,13a,15b-pentamethyl-5-oxo-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphth o[2',1':4,5]cyclohepta[1,2-a]naphthalen-4-yl]methyl (2E)-3-(4-hydroxyphenyl)acrylate [ACD/IUPAC Name]
[(2R,3S,4S,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-2,3,11-Trihydroxy-10-(hydroxymethyl)-4,7a,10,13a,15b-pentamethyl-5-oxo-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1H-naphth o[2',1':4,5]cyclohepta[1,2-a]naphthalin-4-yl]methyl-(2E)-3-(4-hydroxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-hydroxyphenyl)-, [(2R,3S,4S,4aR,7aS,9aR,10S,11R,13aR,13bS,15aS,15bR)-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-2,3,11-trihydroxy-10-(hydroxymethyl)-4, 7a,10,13a,15b-pentamethyl-5-oxo-1H-cyclohepta[1,2-a:5,4-a']dinaphthalen-4-yl]methyl ester, (2E)- [ACD/Index Name]
[(1S,6R,7S,8S,9R,11R,12S,15S,16R,19R,20S,21R)-8,9,19-trihydroxy-20-(hydroxymethyl)-1,7,11,16,20-pentamethyl-5-oxo-7-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
140701-70-8 [RN]
16-Oxolyclanitin-29-yl p-coumarate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 783.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.5±3.0 kJ/mol
Flash Point: 237.2±26.4 °C
Index of Refraction: 1.617
Molar Refractivity: 178.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6432.52
ACD/KOC (pH 5.5): 18519.19
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6399.70
ACD/KOC (pH 7.4): 18424.72
Polar Surface Area: 145 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 509.8±5.0 cm3

Click to predict properties on the Chemicalize site


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