ChemSpider 2D Image | (3R,4R,5aS,5bR,7aS,8S,11aS,11bR,13R,13aS)-8-Ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl 3-hydroxypentanoat e | C32H50O6

(3R,4R,5aS,5bR,7aS,8S,11aS,11bR,13R,13aS)-8-Ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl 3-hydroxypentanoat e

  • Molecular FormulaC32H50O6
  • Average mass530.736 Da
  • Monoisotopic mass530.360718 Da
  • ChemSpider ID2339386

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(3R,4R,5aS,5bR,7aS,8S,11aS,11bR,13R,13aS)-8-Ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl 3-hydroxypentanoat e [ACD/IUPAC Name]
(3R,4R,5aS,5bR,7aS,8S,11aS,11bR,13R,13aS)-8-Ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydrochryseno[1,2-c]furan-13-yl-3-hydroxypentanoat [German] [ACD/IUPAC Name]
3-Hydroxypentanoate de (3R,4R,5aS,5bR,7aS,8S,11aS,11bR,13R,13aS)-8-éthyl-4-hydroxy-3,5b,8,11a,13a-pentaméthyl-1-oxo-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadécahydrochryséno[1,2-c]furan-1 3-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 3-hydroxy-, (3R,4R,5aS,5bR,7aS,8S,11aS,11bR,13R,13aS)-8-ethyl-1,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-octadecahydro-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxochryseno[1,2-c]fu ran-13-yl ester [ACD/Index Name]
145613-54-3 [RN]
D(17a)-Homopregn-17-ene-17a-carboxylic acid, 4-ethyl-16,20-dihydroxy-12-((3-hydroxy-1-oxopentyl)oxy)-4,8-dimethyl-, γ-lactone, (4β,5α,12β,16α,20R)-
phyllactone A
phyllactone B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 657.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±6.0 kJ/mol
Flash Point: 204.7±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 146.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 52626.36
ACD/KOC (pH 5.5): 83371.88
ACD/LogD (pH 7.4): 6.51
ACD/BCF (pH 7.4): 52626.30
ACD/KOC (pH 7.4): 83371.78
Polar Surface Area: 93 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 456.6±5.0 cm3

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