ChemSpider 2D Image | Emericid | C44H76O14

Emericid

  • Molecular FormulaC44H76O14
  • Average mass829.066 Da
  • Monoisotopic mass828.523499 Da
  • ChemSpider ID8277524

  • defined stereocentres - 23 of 23 defined stereocentres

More details:

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

(2S)-2-[(2R,3R,4S,5R,6S)-2-Hydroxy-6-{(1S)-1-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,4'R,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-4'-methoxy-2,3'-dimethylocta hydro-2,2'-bifuran-5-yl}-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-4-methoxy-3,5-dimethyltetrahydro-2H-pyran-2-yl]propanoic acid [ACD/IUPAC Name]
(2S)-2-[(2R,3R,4S,5R,6S)-2-Hydroxy-6-{(1S)-1-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,4'R,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-4'-methoxy-2,3'-dimethylocta hydro-2,2'-bifuran-5-yl}-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-4-methoxy-3,5-dimethyltetrahydro-2H-pyran-2-yl]propanoic acid (non-preferred name) [ACD/IUPAC Name]
(2S)-2-[(2R,3R,4S,5R,6S)-2-Hydroxy-6-{(1S)-1-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,4'R,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-4'-methoxy-2,3'-dimethylocta hydro-2,2'-bifuran-5-yl}-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-4-methoxy-3,5-dimethyltetrahydro-2H-pyran-2-yl]propansäure [German] [ACD/IUPAC Name]
(2S)-2-[(2R,3R,4S,5R,6S)-2-Hydroxy-6-{(1S)-1-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,4'R,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-4'-methoxy-2,3'-dimethylocta hydro-2,2'-bifuran-5-yl}-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-4-methoxy-3,5-dimethyltetrahydro-2H-pyran-2-yl]propansäure (non-preferred name) [German] [ACD/IUPAC Name]
(2S)-2-[(2R,3R,4S,5R,6S)-2-Hydroxy-6-{(1S)-1-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,4'R,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-methoxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-4'-methoxy-2,3'-dimethyloctahydro-2,2'-bifuran-5-yl}-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl]ethyl}-4-methoxy-3,5-dimethyltetrahydro-2H-pyran-2-yl]propanoic acid (non-preferred name)
58785-63-0 [RN]
Acide (2S)-2-[(2R,3R,4S,5R,6S)-2-hydroxy-6-{(1S)-1-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,4'R,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-méthoxy-3,5,6-triméthyltétrahydro-2H-pyran-2-yl]-4'-méthoxy-2,3'-diméth yloctahydro-2,2'-bifuran-5-yl}-9-méthoxy-2,8-diméthyl-1,6-dioxaspiro[4.5]déc-7-yl]éthyl}-4-méthoxy-3,5-diméthyltétrahydro-2H-pyran-2-yl]propanoïque [French] [ACD/IUPAC Name]
Acide (2S)-2-[(2R,3R,4S,5R,6S)-2-hydroxy-6-{(1S)-1-[(2S,5R,7S,8R,9S)-2-{(2S,2'R,3'S,4'R,5R,5'R)-5'-[(2S,3S,4S,5R,6S)-6-hydroxy-4-méthoxy-3,5,6-triméthyltétrahydro-2H-pyran-2-yl]-4'-méthoxy-2,3'-diméth yloctahydro-2,2'-bifuran-5-yl}-9-méthoxy-2,8-diméthyl-1,6-dioxaspiro[4.5]déc-7-yl]éthyl}-4-méthoxy-3,5-diméthyltétrahydro-2H-pyran-2-yl]propanoïque (non-preferred name) [French] [ACD/IUPAC Name]
Antibiotic DE-3936
Emericid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 820.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.8±6.0 kJ/mol
Flash Point: 230.4±27.8 °C
Index of Refraction: 1.535
Molar Refractivity: 215.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 43.97
ACD/KOC (pH 5.5): 213.36
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.68
Polar Surface Area: 170 Å2
Polarizability: 85.4±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 691.7±5.0 cm3

Click to predict properties on the Chemicalize site


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