ChemSpider 2D Image | (3beta,7alpha,12xi,15alpha,16beta,22xi)-3,7-Diacetoxy-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl (2Z)-2-methyl-2-butenoate | C36H53NO11

(3β,7α,12ξ,15α,16β,22ξ)-3,7-Diacetoxy-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl (2Z)-2-methyl-2-butenoate

  • Molecular FormulaC36H53NO11
  • Average mass675.806 Da
  • Monoisotopic mass675.361877 Da
  • ChemSpider ID28284107
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 16 defined stereocentres


More details:



Featured data source



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

(2Z)-2-Méthyl-2-buténoate de (3β,7α,12ξ,15α,16β,22ξ)-3,7-diacétoxy-4,14,16,20-tétrahydroxy-4,9-époxycévan-15-yle [French] [ACD/IUPAC Name]
(3β,7α,12ξ,15α,16β,22ξ)-3,7-Diacetoxy-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3β,7α,12ξ,15α,16β,22ξ)-3,7-Diacetoxy-4,14,16,20-tetrahydroxy-4,9-epoxycevan-15-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,7α,12ξ,15α,16β,22ξ)-3,7-bis(acetyloxy)-4,9-epoxy-4,14,16,20-tetrahydroxycevan-15-yl ester, (2Z)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 750.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.7±6.0 kJ/mol
Flash Point: 407.4±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 171.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.98
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 8.56
ACD/KOC (pH 7.4): 101.09
Polar Surface Area: 172 Å2
Polarizability: 67.9±0.5 10-24cm3
Surface Tension: 63.8±5.0 dyne/cm
Molar Volume: 495.3±5.0 cm3

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