ChemSpider 2D Image | semduramicin | C45H76O16

semduramicin

  • Molecular FormulaC45H76O16
  • Average mass873.075 Da
  • Monoisotopic mass872.513306 Da
  • ChemSpider ID64433

  • defined stereocentres - 23 of 23 defined stereocentres

More details:

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

{(2R,3S,4S,5R,6S)-2,4-Dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyltetr ahydro-2H-pyran-2-yl]oxy}-2-methyloctahydro-2,2'-bifuran-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl}ethyl]-5-methoxy-3-methyltetrahydro-2H-pyran-2-yl}acetic acid [ACD/IUPAC Name]
{(2R,3S,4S,5R,6S)-2,4-Dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyltetrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyltetr ahydro-2H-pyran-2-yl]oxy}-2-methyloctahydro-2,2'-bifuran-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]dec-7-yl}ethyl]-5-methoxy-3-methyltetrahydro-2H-pyran-2-yl}essigsäure [German] [ACD/IUPAC Name]
Acide {(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-{(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-triméthyltétrahydro-2H-pyran-2-yl]-3'-{[(2S,5S,6R)-5-méthoxy-6-méth yltétrahydro-2H-pyran-2-yl]oxy}-2-méthyloctahydro-2,2'-bifuran-5-yl]-2,8-diméthyl-1,6-dioxaspiro[4.5]déc-7-yl}éthyl]-5-méthoxy-3-méthyltétrahydro-2H-pyran-2-yl}acétique [French] [ACD/IUPAC Name]
P6VXL377WL
semduramicin [BAN] [INN] [JAN] [USAN]
semduramicina [Spanish] [INN]
semduramicine [French] [INN]
semduramicinum [Latin] [INN]
семдурамицин [Russian] [INN]
سامدوراميسين [Arabic] [INN]
More...

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

6385 [DBID]
UK 61,689 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 921.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 152.1±6.0 kJ/mol
Flash Point: 262.8±27.8 °C
Index of Refraction: 1.560
Molar Refractivity: 221.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 40.61
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 683.1±5.0 cm3

Click to predict properties on the Chemicalize site


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