ChemSpider 2D Image | 2-{(3S)-6-[(2S,3R)-6-{(2R,5R,7S,15S)-2-[(5S,6R)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-3-hydroxy-4-methyl-5-o xo-2-octanyl]-3,5-dimethyltetrahydro-2H-pyran-2-yl}butanoic acid | C43H72O11

2-{(3S)-6-[(2S,3R)-6-{(2R,5R,7S,15S)-2-[(5S,6R)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-3-hydroxy-4-methyl-5-o xo-2-octanyl]-3,5-dimethyltetrahydro-2H-pyran-2-yl}butanoic acid

  • Molecular FormulaC43H72O11
  • Average mass765.025 Da
  • Monoisotopic mass764.507446 Da
  • ChemSpider ID57425962

  • defined stereocentres - 9 of 19 defined stereocentres

More details:

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

2-{(3S)-6-[(2S,3R)-6-{(2R,5R,7S,15S)-2-[(5S,6R)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-3-hydroxy-4-methyl-5-o xo-2-octanyl]-3,5-dimethyltetrahydro-2H-pyran-2-yl}butanoic acid [ACD/IUPAC Name]
2-{(3S)-6-[(2S,3R)-6-{(2R,5R,7S,15S)-2-[(5S,6R)-5-Ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en-9-yl}-3-hydroxy-4-methyl-5-o xo-2-octanyl]-3,5-dimethyltetrahydro-2H-pyran-2-yl}butansäure [German] [ACD/IUPAC Name]
2H-Pyran-2-acetic acid, α-ethyl-6-[(1S,2R)-5-[(2R,5R,7S,15S)-2-[(5S,6R)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5.3]pentadec-13-en- 9-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-3,5-dimethyl-, (3S)- [ACD/Index Name]
Acide 2-{(3S)-6-[(2S,3R)-6-{(2R,5R,7S,15S)-2-[(5S,6R)-5-éthyl-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]-15-hydroxy-2,10,12-triméthyl-1,6,8-trioxadispiro[4.1.5.3]pentadéc-13-én-9-yl}-3-hydroxy-4-méth yl-5-oxo-2-octanyl]-3,5-diméthyltétrahydro-2H-pyran-2-yl}butanoïque [French] [ACD/IUPAC Name]
(4S)-4-Methylsalinomycin
55134-13-9 [RN]
A 28086A
Antibiotic A 28086A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 842.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.2±6.0 kJ/mol
Flash Point: 242.3±27.8 °C
Index of Refraction: 1.545
Molar Refractivity: 205.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 1932.42
ACD/KOC (pH 5.5): 3650.11
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 31.05
ACD/KOC (pH 7.4): 58.65
Polar Surface Area: 161 Å2
Polarizability: 81.5±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 650.1±5.0 cm3

Click to predict properties on the Chemicalize site


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