ChemSpider 2D Image | Integracin B | C35H54O7

Integracin B

  • Molecular FormulaC35H54O7
  • Average mass586.799 Da
  • Monoisotopic mass586.386963 Da
  • ChemSpider ID28533017

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R)-8-(3,5-Dihydroxyphenyl)-1-propyloctyl 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate
(4R)-11-(3,5-Dihydroxyphenyl)-4-undecanyl 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate [ACD/IUPAC Name]
(4R)-11-(3,5-Dihydroxyphenyl)-4-undecanyl-2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoat [German] [ACD/IUPAC Name]
2,4-Dihydroxy-6-[(8R)-8-hydroxyundécyl]benzoate de (4R)-11-(3,5-dihydroxyphényl)-4-undécanyle [French] [ACD/IUPAC Name]
224186-05-4 [RN]
Benzoic acid, 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]-, (1R)-8-(3,5-dihydroxyphenyl)-1-propyloctyl ester [ACD/Index Name]
Integracin B
(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate
[(4R)-11-(3,5-dihydroxyphenyl)undecan-4-yl] 2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]benzoate
2,4-dihydroxy-6-[(8R)-8-hydroxyundecyl]-benzoic acid, (1R)-8-(3,5-dihydroxyphenyl)-1-propyloctyl ester
  • Miscellaneous

    • Chemical Class:

      A benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from <ital>Cytonaema</ital> sp. and has anti-HIV-1 activity. ChEBI CHEBI:66077
      A benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66077, CHEBI:66077

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

Density: 1.1±0.1 g/cm3
Boiling Point: 759.5±59.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.1±3.0 kJ/mol
Flash Point: 231.7±26.1 °C
Index of Refraction: 1.555
Molar Refractivity: 169.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 10.57
ACD/LogD (pH 5.5): 9.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2318577.00
ACD/LogD (pH 7.4): 8.97
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1440012.25
Polar Surface Area: 127 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 526.5±3.0 cm3

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