ChemSpider 2D Image | Ajugamarin D1 | C29H44O11

Ajugamarin D1

  • Molecular FormulaC29H44O11
  • Average mass568.653 Da
  • Monoisotopic mass568.288391 Da
  • ChemSpider ID156696

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1R,4R,4aR,5S,7R,8S,8aR)-4,4a-Bis(acetoxymethyl)-4,5-dihydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-7,8-dimethyldecahydro-1-naphthalenyl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1R,4R,4aR,5S,7R,8S,8aR)-4,4a-Bis(acetoxymethyl)-4,5-dihydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)ethyl]-7,8-dimethyldecahydro-1-naphthalinyl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate de (1R,4R,4aR,5S,7R,8S,8aR)-4,4a-bis(acétoxyméthyl)-4,5-dihydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2,5-dihydro-3-furanyl)éthyl]-7,8-diméthyldécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Ajugamarin D1
Butanoic acid, 2-methyl-, (1R,4R,4aR,5S,7R,8S,8aR)-4,4a-bis[(acetyloxy)methyl]-8-[(2S)-2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl]decahydro-4,5-dihydroxy-7,8-dimethyl-1-naphthalenyl ester, (2S)- [ACD/Index Name]
121480-72-6 [RN]
BUTANOIC ACID,2-METHYL-,(1R,4R,4AR,5S,7R,8S,8AR)-4,4A-BIS[(ACETYLOXY)METHYL]-8-[(2S)-2-(2,5-DIHYDRO-5-OXO-3-FURANYL)-2-HYDROXYETHYL]DECAHYDRO-4,5-DIHYDROXY-7,8-DIMETHYL-1-NAPHTHALENYLESTER, (2S)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.5±6.0 kJ/mol
Flash Point: 216.5±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 141.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.20
ACD/KOC (pH 5.5): 515.58
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.20
ACD/KOC (pH 7.4): 515.58
Polar Surface Area: 166 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 447.8±5.0 cm3

Click to predict properties on the Chemicalize site


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