ChemSpider 2D Image | (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-[(6-Deoxy-beta-D-galactopyranosyl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picenecarboxylic acid | C35H56O7

(4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-[(6-Deoxy-β-D-galactopyranosyl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picenecarboxylic acid

  • Molecular FormulaC35H56O7
  • Average mass588.815 Da
  • Monoisotopic mass588.402588 Da
  • ChemSpider ID8873959

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-[(6-Deoxy-β-D-galactopyranosyl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picenecarboxylic acid [ACD/IUPAC Name]
(4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-[(6-Desoxy-β-D-galactopyranosyl)oxy]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picencarbonsäure [German] [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 10-[(6-deoxy-β-D-galactopyranosyl)oxy]-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-2,2,6b,9,9,12a-hexamethyl-, (4aS,6bR,8aR,10S,12aR,12bR,14bS)- [ACD/Index Name]
Acide (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-[(6-désoxy-β-D-galactopyranosyl)oxy]-2,2,6b,9,9,12a-hexaméthyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadécahydro-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: 690.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.7±6.0 kJ/mol
Flash Point: 209.9±25.0 °C
Index of Refraction: 1.577
Molar Refractivity: 160.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 9.46
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 223237.33
ACD/KOC (pH 5.5): 134949.50
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 3545.43
ACD/KOC (pH 7.4): 2143.25
Polar Surface Area: 116 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 485.3±5.0 cm3

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