ChemSpider 2D Image | (+)-Batzellaside A | C17H35NO4

(+)-Batzellaside A

  • Molecular FormulaC17H35NO4
  • Average mass317.464 Da
  • Monoisotopic mass317.256622 Da
  • ChemSpider ID28296447

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(+)-Batzellaside A
(2R,3S,4R)-2-(Hydroxymethyl)-6-[(2S)-2-hydroxyundecyl]-3,4-piperidindiol [German] [ACD/IUPAC Name]
(2R,3S,4R)-2-(Hydroxymethyl)-6-[(2S)-2-hydroxyundecyl]-3,4-piperidinediol [ACD/IUPAC Name]
(2R,3S,4R)-2-(Hydroxyméthyl)-6-[(2S)-2-hydroxyundécyl]-3,4-pipéridinediol [French] [ACD/IUPAC Name]
3,4-Piperidinediol, 2-(hydroxymethyl)-6-[(2S)-2-hydroxyundecyl]-, (2R,3S,4R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 116.6±19.3 °C
Index of Refraction: 1.503
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.25
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 27.05
ACD/KOC (pH 7.4): 210.17
Polar Surface Area: 93 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 299.0±3.0 cm3

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