ChemSpider 2D Image | Pseudomonic acid B | C26H44O10

Pseudomonic acid B

  • Molecular FormulaC26H44O10
  • Average mass516.622 Da
  • Monoisotopic mass516.293457 Da
  • ChemSpider ID16737438

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

40980-51-6 [RN]
9-({(2E)-3-Methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-2-butenoyl}oxy)nonanoic acid [ACD/IUPAC Name]
9-({(2E)-3-Methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-2-butenoyl}oxy)nonanoic acid (non-preferred name) [ACD/IUPAC Name]
9-({(2E)-3-Methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-2-butenoyl}oxy)nonansäure [German] [ACD/IUPAC Name]
9-({(2E)-3-Methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}methyl)tetrahydro-2H-pyran-2-yl]-2-butenoyl}oxy)nonansäure (non-preferred name) [German] [ACD/IUPAC Name]
Acide 9-({(2E)-3-méthyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}méthyl)tétrahydro-2H-pyran-2-yl]-2-butenoyl}oxy)nonanoïque [French] [ACD/IUPAC Name]
Acide 9-({(2E)-3-méthyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-({(2S,3S)-3-[(2S,3S)-3-hydroxy-2-butanyl]-2-oxiranyl}méthyl)tétrahydro-2H-pyran-2-yl]-2-butenoyl}oxy)nonanoïque (non-preferred name) [French] [ACD/IUPAC Name]
pseudo-Monic acid B
Pseudomonic acid B
9-[(E)-3-methyl-1-oxo-4-[(2S,3R,4S,5R)-3,4,5-trihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methylpropyl]-2-oxiranyl]methyl]-2-tetrahydropyranyl]but-2-enoxy]nonanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A42J20737I [DBID]
UNII:A42J20737I [DBID]
UNII-A42J20737I [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 689.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.6±6.0 kJ/mol
Flash Point: 221.9±25.0 °C
Index of Refraction: 1.539
Molar Refractivity: 131.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 5.82
ACD/KOC (pH 5.5): 72.82
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.17
Polar Surface Area: 166 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 418.5±3.0 cm3

Click to predict properties on the Chemicalize site


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