ChemSpider 2D Image | macrophorin D | C28H40O8

macrophorin D

  • Molecular FormulaC28H40O8
  • Average mass504.612 Da
  • Monoisotopic mass504.272308 Da
  • ChemSpider ID9180848

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S)-3-Hydroxy-5-{[(1R,2R,6R)-2-hydroxy-5-oxo-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-methyl-5-oxopentansäure [German] [ACD/IUPAC Name]
(3S)-3-Hydroxy-5-{[(1R,2R,6R)-2-hydroxy-5-oxo-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-methyl-5-oxopentanoic acid [ACD/IUPAC Name]
92279-92-0 [RN]
Acide (3S)-3-hydroxy-5-{[(1R,2R,6R)-2-hydroxy-5-oxo-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-méthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
macrophorin D
Pentanedioic acid, 3-hydroxy-3-methyl-, 1-[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl] ester, (3S)-
Pentanedioic acid, 3-hydroxy-3-methyl-, mono[[(1R,2R,6R)-6-[[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl] ester, (3S)- [ACD/Index 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: 680.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.3±6.0 kJ/mol
Flash Point: 221.2±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 131.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 25.15
ACD/KOC (pH 5.5): 141.46
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.46
Polar Surface Area: 134 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 398.6±5.0 cm3

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