ChemSpider 2D Image | (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-6a-[(3Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-buten-1-yl]-1,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydr o-4a(2H)-picenecarboxylic acid | C40H56O6

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-6a-[(3Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-buten-1-yl]-1,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydr o-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID24711955

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-6a-[(3Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-buten-1-yl]-1,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydr o-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
(1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-6a-[(3Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxo-3-buten-1-yl]-1,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydr o-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
Acide (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-6a-[(3Z)-4-(4-hydroxy-3-méthoxyphényl)-2-oxo-3-butén-1-yl]-1,2,6b,9,9,12a-hexaméthyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadé cahydro-4a(2H)-picènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 748.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.5±3.0 kJ/mol
Flash Point: 224.4±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 180.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.23
ACD/LogD (pH 5.5): 7.92
ACD/BCF (pH 5.5): 361097.00
ACD/KOC (pH 5.5): 174635.75
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 5649.42
ACD/KOC (pH 7.4): 2732.21
Polar Surface Area: 104 Å2
Polarizability: 71.4±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 530.4±5.0 cm3

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