ChemSpider 2D Image | (2E)-3-[(1S,2R,3S,5R)-2-Acetyl-3-hydroxy-5-{(1Z)-1-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]ethyl}cyclopentyl]-2-methylacrylic acid | C30H42O6

(2E)-3-[(1S,2R,3S,5R)-2-Acetyl-3-hydroxy-5-{(1Z)-1-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]ethyl}cyclopentyl]-2-methylacrylic acid

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID28289549
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


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(2E)-3-[(1S,2R,3S,5R)-2-Acetyl-3-hydroxy-5-{(1Z)-1-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxododecahydro-3H-cyclopenta[a]naphthalen-3-ylidene]ethyl}cyclopentyl]-2-methylacrylic acid [ACD/IUPAC Name]
(2E)-3-[(1S,2R,3S,5R)-2-Acetyl-3-hydroxy-5-{(1Z)-1-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tetramethyl-2,7-dioxododecahydro-3H-cyclopenta[a]naphthalin-3-yliden]ethyl}cyclopentyl]-2-methylacrylsäure [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[(1S,2R,3S,5R)-2-acetyl-5-[(1Z)-1-[(3aS,5aR,9aR,9bS)-dodecahydro-3a,6,6,9a-tetramethyl-2,7-dioxo-3H-benz[e]inden-3-ylidene]ethyl]-3-hydroxycyclopentyl]-2-methyl-, (2E)- [ACD/Index Name]
Acide (2E)-3-[(1S,2R,3S,5R)-2-acétyl-3-hydroxy-5-{(1Z)-1-[(3aS,5aR,9aR,9bS)-3a,6,6,9a-tétraméthyl-2,7-dioxododécahydro-3H-cyclopenta[a]naphtalén-3-ylidène]éthyl}cyclopentyl]-2-méthylacrylique [French] [ACD/IUPAC Name]
globostelletin J

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.9±6.0 kJ/mol
Flash Point: 369.7±28.0 °C
Index of Refraction: 1.576
Molar Refractivity: 137.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 49.21
ACD/KOC (pH 5.5): 355.71
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.86
Polar Surface Area: 109 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 415.3±3.0 cm3

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