ChemSpider 2D Image | 4-({(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-2-Carboxyvinyl]-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl }oxy)-2,2-dimethyl-4-oxobutanoic acid (non-preferred name) | C38H56O7

4-({(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-2-Carboxyvinyl]-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl }oxy)-2,2-dimethyl-4-oxobutanoic acid (non-preferred name)

  • Molecular FormulaC38H56O7
  • Average mass624.847 Da
  • Monoisotopic mass624.402588 Da
  • ChemSpider ID34520417

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

4-({(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-2-Carboxyvinyl]-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl }oxy)-2,2-dimethyl-4-oxobutanoic acid (non-preferred name) [ACD/IUPAC Name]
4-({(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-2-Carboxyvinyl]-1-isopropyl-5a,5b,8,8,11a-pentamethyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-2H-cyclopenta[a]chrysen-9-yl }oxy)-2,2-dimethyl-4-oxobutansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide 4-({(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(E)-2-carboxyvinyl]-1-isopropyl-5a,5b,8,8,11a-pentaméthyl-2-oxo-3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadécahydro-2H-cyclopenta[a]chrysé n-9-yl}oxy)-2,2-diméthyl-4-oxobutanoïque (non-preferred name) [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: 721.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 114.7±6.0 kJ/mol
Flash Point: 215.4±26.4 °C
Index of Refraction: 1.560
Molar Refractivity: 172.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 9.18
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 14058.29
ACD/KOC (pH 5.5): 8585.18
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 30.14
ACD/KOC (pH 7.4): 18.41
Polar Surface Area: 118 Å2
Polarizability: 68.3±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 533.4±5.0 cm3

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