ChemSpider 2D Image | (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-Hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.0~1,13~.0~3,7~.0~3,10~.0~16,20~] tricos-12-yl acetate | C31H38O11

(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-Hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20] tricos-12-yl acetate

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID9831924

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-Hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20] tricos-12-yl acetate [ACD/IUPAC Name]
(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-Hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20] tricos-12-yl-acetat [German] [ACD/IUPAC Name]
15H-9,14a-Epoxy-2H-cyclopenta[5',6']cycloocta[1',2':5,6]cyclohepta[1,2-c]furo[3,2-b]furan-2,8,12(5H,9H)-trione, 7-(acetyloxy)-10-[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]dodecahydro-9-hydroxy-5,5,11 ,12a-tetramethyl-, (3aR,5aS,7S,7aR,9S,9aS,10S,11S,12aS,14aS,15aR)- [ACD/Index Name]
Acétate de (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tétraméthyl-17-[(2R)-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]-5,14,19-trioxo-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10 .016,20]tricos-12-yle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL510575/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 794.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.7±6.0 kJ/mol
Flash Point: 258.6±26.4 °C
Index of Refraction: 1.598
Molar Refractivity: 141.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.91
ACD/KOC (pH 5.5): 138.90
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.90
ACD/KOC (pH 7.4): 138.63
Polar Surface Area: 152 Å2
Polarizability: 56.2±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 415.0±5.0 cm3

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