ChemSpider 2D Image | 14-hydro-15-hydroxyajugapitin | C29H44O11

14-hydro-15-hydroxyajugapitin

  • Molecular FormulaC29H44O11
  • Average mass568.653 Da
  • Monoisotopic mass568.288391 Da
  • ChemSpider ID34999277

  • defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoa te [ACD/IUPAC Name]
(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-8a-(acetoxymethyl)-3-hydroxy-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl-2-methylbutanoa t [German] [ACD/IUPAC Name]
14-hydro-15-hydroxyajugapitin
2-Méthylbutanoate de (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-acétoxy-8a-(acétoxyméthyl)-3-hydroxy-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-diméthyloctahydro-2H-spiro[naphthalene-1,2'-oxiran] -2-yle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aS,6aR)-hexahydro-5-hydroxyfuro[2,3-b]furan-2-yl]octahydro-3-hydroxy-5,6-dimethylspiro[naphthalene-1( 2H),2'-oxiran]-2-yl ester [ACD/Index Name]
(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methy
(1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate
14-hydro-2,15-dihydroxy-3β-isobutyryloxyclerodin
lbutanoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 643.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±6.0 kJ/mol
Flash Point: 201.5±25.0 °C
Index of Refraction: 1.552
Molar Refractivity: 139.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.13
ACD/KOC (pH 5.5): 182.54
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.13
ACD/KOC (pH 7.4): 182.53
Polar Surface Area: 150 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 437.3±5.0 cm3

Click to predict properties on the Chemicalize site


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