ChemSpider 2D Image | Scupontin A | C32H46O12

Scupontin A

  • Molecular FormulaC32H46O12
  • Average mass622.700 Da
  • Monoisotopic mass622.298950 Da
  • ChemSpider ID9016890

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methoxy)-4-oxo-2-butanyl (3S)-3-acetoxybutanoate [ACD/IUPAC Name]
(2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-8-Acetoxy-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methoxy)-4-oxo-2-butanyl -(3S)-3-acetoxybutanoat [German] [ACD/IUPAC Name]
(3S)-3-Acétoxybutanoate de (2S)-4-({(1R,3R,4aR,5S,6R,8S,8aR)-8-acétoxy-3-hydroxy-5,6-diméthyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tétrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a- yl}méthoxy)-4-oxo-2-butanyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-(acetyloxy)-, (1S)-3-[[(1R,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)octahydro-3-hydroxy-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]spiro[naphthalene-1(8aH),2'-oxi ran]-8a-yl]methoxy]-1-methyl-3-oxopropyl ester, (3S)- [ACD/Index Name]
Scupontin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 627.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 188.7±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 153.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.38
ACD/KOC (pH 5.5): 607.92
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.38
ACD/KOC (pH 7.4): 607.92
Polar Surface Area: 156 Å2
Polarizability: 61.0±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 483.6±5.0 cm3

Click to predict properties on the Chemicalize site


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