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Search term: C[C@@]12[C@@](C(C=C3C2CC[C@@]4(C)[C@@]3(O)CC[C@@]4([C@](C)([C@H](OC(C5=CC=CN=C5)=O)C[C@@H](C)C(C)(O)C)O)[H])=O)([H])C[C@@H](O)[C@@H](O)C1 (Found by conversion of search term to chemical structure (connectivity match))
ChemSpider 2D Image | (2beta,3beta,5beta,22R,24R)-2,3,14,20,25-Pentahydroxy-6-oxoergost-7-en-22-yl nicotinate | C34H49NO8

(2β,3β,5β,22R,24R)-2,3,14,20,25-Pentahydroxy-6-oxoergost-7-en-22-yl nicotinate

  • Molecular FormulaC34H49NO8
  • Average mass599.755 Da
  • Monoisotopic mass599.345825 Da
  • ChemSpider ID115267392

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2β,3β,5β,22R,24R)-2,3,14,20,25-Pentahydroxy-6-oxoergost-7-en-22-yl nicotinate [ACD/IUPAC Name]
(2β,3β,5β,22R,24R)-2,3,14,20,25-Pentahydroxy-6-oxoergost-7-en-22-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (2β,3β,5β,22R,24R)-2,3,14,20,25-pentahydroxy-6-oxoergost-7-en-22-yl ester [ACD/Index Name]
Nicotinate de (2β,3β,5β,22R,24R)-2,3,14,20,25-pentahydroxy-6-oxoergost-7-én-22-yle [French] [ACD/IUPAC Name]
6-oxo-5β-campest-7-en-2β,3β,14α,20R,25-pentahydroxy-22R-nicotinoate
Punicesterone A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 782.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 426.8±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 159.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.26
ACD/KOC (pH 5.5): 340.75
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.37
ACD/KOC (pH 7.4): 342.19
Polar Surface Area: 157 Å2
Polarizability: 63.4±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 464.5±5.0 cm3

Click to predict properties on the Chemicalize site


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