ChemSpider 2D Image | 6-[(3R,4S,7R)-7-{(3S)-5-Ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydro-2-furanyl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid | C34H54O8

6-[(3R,4S,7R)-7-{(3S)-5-Ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydro-2-furanyl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

  • Molecular FormulaC34H54O8
  • Average mass590.788 Da
  • Monoisotopic mass590.381897 Da
  • ChemSpider ID5140622

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

6-[(3R,4S,7R)-7-{(3S)-5-Ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydro-2-furanyl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoesäure [German] [ACD/IUPAC Name]
6-[(3R,4S,7R)-7-{(3S)-5-Ethyl-5-[(5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-3-methyltetrahydro-2-furanyl}-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid [ACD/IUPAC Name]
Acide 6-[(3R,4S,7R)-7-{(3S)-5-éthyl-5-[(5R,6S)-5-éthyl-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-3-méthyltétrahydro-2-furanyl}-4-hydroxy-3,5-diméthyl-6-oxononyl]-2-hydroxy-3-méthylbenzoïque [French] [ACD/IUPAC Name]
D-erythro-Nonitol, 1,5:6,9-dianhydro-9-C-[(1R,4S,5R)-7-(2-carboxy-3-hydroxy-4-methylphenyl)-1-ethyl-4-hydroxy-3,5-dimethyl-2-oxoheptyl]-3,4,7,8-tetradeoxy-2,6-di-C-ethyl-8-methyl-1-C-methyl-, (1S)- [ACD/Index Name]

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

DivK1c_000172 [DBID]
KBio1_000172 [DBID]
KBio2_000351 [DBID]
KBio2_002919 [DBID]
KBio2_005487 [DBID]
KBio3_002644 [DBID]
KBioGR_000729 [DBID]
KBioSS_000351 [DBID]
NINDS_000172 [DBID]
SPBio_000907 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 735.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 224.8±26.4 °C
Index of Refraction: 1.529
Molar Refractivity: 162.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 27.85
ACD/KOC (pH 5.5): 56.67
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 15.61
ACD/KOC (pH 7.4): 31.75
Polar Surface Area: 134 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 527.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement