ChemSpider 2D Image | [1-(2-{[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-Diacetoxy-22-(2-hydroxy-2-propanyl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.0~2,19~.0~5,19~.0~6,16~.0~9,14~.0~14,16~]pentacos-11-yl]ox y}-2-oxoethyl)cyclopentyl]acetic acid | C43H64O11

[1-(2-{[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-Diacetoxy-22-(2-hydroxy-2-propanyl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacos-11-yl]ox y}-2-oxoethyl)cyclopentyl]acetic acid

  • Molecular FormulaC43H64O11
  • Average mass756.962 Da
  • Monoisotopic mass756.444885 Da
  • ChemSpider ID128444392

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

[1-(2-{[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-Diacetoxy-22-(2-hydroxy-2-propanyl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacos-11-yl]ox
 y}-2-oxoethyl)cyclopentyl]acetic acid [ACD/IUPAC Name]
[1-(2-{[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-Diacetoxy-22-(2-hydroxy-2-propanyl)-1,5,10,10-tetramethyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacos-11-yl]ox
 y}-2-oxoethyl)cyclopentyl]essigsäure [German] [ACD/IUPAC Name]
1,1-Cyclopentanediacetic acid, 1-[(3S,6S,6aR,7R,8S,8aS,8bR,10aR,12S,14aR,15aS,17aS)-7,8-bis(acetyloxy)octadecahydro-3-(1-hydroxy-1-methylethyl)-6,8a,11,11-tetramethyl-3,6-epoxy-1H,15H-cyclopropa[1',8' a]naphth[2',1':4,5]indeno[7a,1-c]oxocin-12-yl] ester [ACD/Index Name]
Acide [1-(2-{[(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-3,4-diacétoxy-22-(2-hydroxy-2-propanyl)-1,5,10,10-tétraméthyl-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacos-11 
-yl]oxy}-2-oxoéthyl)cyclopentyl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 782.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.1 mmHg at 25°C
Enthalpy of Vaporization: 129.7±6.0 kJ/mol
Flash Point: 226.6±26.4 °C
Index of Refraction: 1.575
Molar Refractivity: 197.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 4532.62
ACD/KOC (pH 5.5): 8306.99
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 72.02
ACD/KOC (pH 7.4): 131.99
Polar Surface Area: 155 Å2
Polarizability: 78.1±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 596.0±5.0 cm3

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