ChemSpider 2D Image | (2R)-2-[(1R)-3-Methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.0~1,14~.0~2,11~.0~5,10~.0~15,19~]henicos-4-en-7-yl]oxy}propoxy]propanoic acid | C28H40O9

(2R)-2-[(1R)-3-Methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy}propoxy]propanoic acid

  • Molecular FormulaC28H40O9
  • Average mass520.612 Da
  • Monoisotopic mass520.267212 Da
  • ChemSpider ID9866852

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2R)-2-[(1R)-3-Methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy}propoxy]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(1R)-3-Methoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy}propoxy]propansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-[(1R)-3-méthoxy-3-oxo-1-{[(1S,2R,7S,10R,11S,14R,15R,16S,19S)-10,14,16-triméthyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]hénicos-4-én-7-yl]oxy}propoxy]propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 3-[(1R)-1-carboxyethoxy]-3-[[(2S,4aR,4bS,6aR,6bR,7S,9aS,10aS,10bR)-2,3,4,4a,4b,5,6,6a,6b,7,9,9a,10b,11-tetradecahydro-4a,6a,7-trimethyl-1H-7,10a-epoxyfuro[3,4-b]phenanthro[2,1-d]furan- 2-yl]oxy]-, 1-methyl ester, (3R)- [ACD/Index Name]
(14S,16S,20R)-14,16-14,20-15,20-triepoxy-14,15-secopregn-5-en-3-ol-3-O-3,4-secoargeloside
(2R)-2-{[(1R)-3-methoxy-3-oxo-1-{[(2S,4aR,4bS,6aR,6bR,7S,9aS,10aS,10bR)-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,7,9,9a,10b,11-tetradecahydro-1H-7,10a-epoxyfuro[3,4-b]phenanthro[2,1-d]furan-2-yl]oxy}propyl]oxy}propanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499246/
propanoic acid, 3-[(1R)-1-carboxyethoxy]-3-[[(2S,4aR,4bS,6aR,6bR,7S,9aS,10aS,10bR)-2,3,4,4a,4b,5,6,6a,6b,7,9,9a,10b,11-tetradecahydro-4a,6a,7-trimethyl-1H-7,10a-epoxyfuro[3,4-b]phenanthro[2,1-d]furan-2-yl]oxy]-, 1-methyl ester, (3R)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±6.0 kJ/mol
Flash Point: 212.9±25.0 °C
Index of Refraction: 1.569
Molar Refractivity: 131.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 4.39
ACD/KOC (pH 5.5): 21.16
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 110 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 400.3±5.0 cm3

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