ChemSpider 2D Image | (3alpha,7alpha,13alpha,17alpha,20S,21S,23R,24R)-7,24,26-Trihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methyl-2-butenoate | C37H60O8

(3α,7α,13α,17α,20S,21S,23R,24R)-7,24,26-Trihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methyl-2-butenoate

  • Molecular FormulaC37H60O8
  • Average mass632.867 Da
  • Monoisotopic mass632.428833 Da
  • ChemSpider ID9803536

  • defined stereocentres - 12 of 14 defined stereocentres

More details:

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

(3α,7α,13α,17α,20S,21S,23R,24R)-7,24,26-Trihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl 3-methyl-2-butenoate [ACD/IUPAC Name]
(3α,7α,13α,17α,20S,21S,23R,24R)-7,24,26-Trihydroxy-21,25-dimethoxy-21,23-epoxy-13,30-cyclodammaran-3-yl-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 3-methyl-, (3α,7α,13α,17α,20S,21S,23R,24R)-21,23-epoxy-7,24,26-trihydroxy-21,25-dimethoxy-13,30-cyclodammaran-3-yl ester [ACD/Index Name]
3-Méthyl-2-buténoate de (3α,7α,13α,17α,20S,21S,23R,24R)-7,24,26-trihydroxy-21,25-diméthoxy-21,23-époxy-13,30-cyclodammaran-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 708.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.4±6.0 kJ/mol
Flash Point: 211.1±26.4 °C
Index of Refraction: 1.561
Molar Refractivity: 172.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13780.46
ACD/KOC (pH 5.5): 31950.14
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13780.46
ACD/KOC (pH 7.4): 31950.14
Polar Surface Area: 115 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 532.5±5.0 cm3

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