ChemSpider 2D Image | (2R)-2-{(2R,5S,6R)-6-[(2S,3R,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}butanoic acid | C42H70O11

(2R)-2-{(2R,5S,6R)-6-[(2S,3R,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}butanoic acid

  • Molecular FormulaC42H70O11
  • Average mass750.999 Da
  • Monoisotopic mass750.491821 Da
  • ChemSpider ID23498818

  • defined stereocentres - 17 of 18 defined stereocentres

More details:

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

(2R)-2-{(2R,5S,6R)-6-[(2S,3R,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13- en-9-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-5-methyltetrahydro-2H-pyran-2-yl}butanoic acid [ACD/IUPAC Name]
(2R)-2-{(2R,5S,6R)-6-[(2S,3R,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13- en-9-yl}-3-hydroxy-4-methyl-5-oxo-2-octanyl]-5-methyltetrahydro-2H-pyran-2-yl}butansäure [German] [ACD/IUPAC Name]
(2R)-2-{(2R,5S,6R)-6-[(2S,3R,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyltetrahydro-2H-pyran-2-yl}butanoic acid
2H-Pyran-2-acetic acid, α-ethyl-6-[(1S,2R,3S,5R)-5-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1 .5.3]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-5-methyl-, (αR,2R,5S,6R)- [ACD/Index Name]
2H-pyran-2-acetic acid, α-ethyl-6-[(1S,2S,3S,5R)-5-[(2S,5S,7R,9S,10S,12R)-2-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-5-methyl-, (αR,2R,5S,6R)-
Acide (2R)-2-{(2R,5S,6R)-6-[(2S,3R,4S,6R)-6-{(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-éthyl-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-triméthyl-1,6,8-trioxadispiro[4.1.5.3]pentad éc-13-én-9-yl}-3-hydroxy-4-méthyl-5-oxo-2-octanyl]-5-méthyltétrahydro-2H-pyran-2-yl}butanoïque [French] [ACD/IUPAC Name]
MFCD25541652 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 839.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.7±6.0 kJ/mol
Flash Point: 243.2±27.8 °C
Index of Refraction: 1.547
Molar Refractivity: 201.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 908.32
ACD/KOC (pH 5.5): 2126.30
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 14.60
ACD/KOC (pH 7.4): 34.17
Polar Surface Area: 161 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 633.5±5.0 cm3

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