ChemSpider 2D Image | 1-[[(1S,6R)-6-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl] (3S)-3-hydroxy-3-methylpentanedioate | C28H38O8

1-[[(1S,6R)-6-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl] (3S)-3-hydroxy-3-methylpentanedioate

  • Molecular FormulaC28H38O8
  • Average mass502.596 Da
  • Monoisotopic mass502.256653 Da
  • ChemSpider ID9180817

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S)-5-{[(1S,6R)-2,5-Dioxo-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]methyl}-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
(3S)-5-{[(1S,6R)-2,5-Dioxo-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
1-[[(1S,6R)-6-[[(1S,4aS,8aS)-Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl] (3S)-3-hydroxy-3-methylpentanedioate
349147-28-0 [RN]
Acide (3S)-5-{[(1S,6R)-2,5-dioxo-6-{[(1S,4aS,8aS)-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]méthyl}-7-oxabicyclo[4.1.0]hept-3-én-3-yl]méthoxy}-3-hydroxy-3-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[[(1S,6R)-6-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl] ester, (3S)- [ACD/Index Name]
(3S)-5-{[(1S,6R)-2,5-dioxo-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]methyl}-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
4'-oxomacrophorin D
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464640/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.0±6.0 kJ/mol
Flash Point: 221.3±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 129.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 31.34
ACD/KOC (pH 5.5): 164.27
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.87
Polar Surface Area: 131 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 397.5±5.0 cm3

Click to predict properties on the Chemicalize site


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