ChemSpider 2D Image | (1S,5xi)-1,5-Anhydro-1-{3-({4-carboxy-3-hydroxy-5-[(3E,5E)-3,5-nonadien-1-yl]phenoxy}carbonyl)-2,6-dihydroxy-4-[(3E,5E)-3,5-nonadien-1-yl]phenyl}-D-xylo-hexitol | C38H48O12

(1S,5ξ)-1,5-Anhydro-1-{3-({4-carboxy-3-hydroxy-5-[(3E,5E)-3,5-nonadien-1-yl]phenoxy}carbonyl)-2,6-dihydroxy-4-[(3E,5E)-3,5-nonadien-1-yl]phenyl}-D-xylo-hexitol

  • Molecular FormulaC38H48O12
  • Average mass696.781 Da
  • Monoisotopic mass696.314575 Da
  • ChemSpider ID10479698
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres


More details:






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

(1S,5ξ)-1,5-Anhydro-1-{3-({4-carboxy-3-hydroxy-5-[(3E,5E)-3,5-nonadien-1-yl]phenoxy}carbonyl)-2,6-dihydroxy-4-[(3E,5E)-3,5-nonadien-1-yl]phenyl}-D-xylo-hexitol [ACD/IUPAC Name]
(1S,5ξ)-1,5-Anhydro-1-{3-({4-carboxy-3-hydroxy-5-[(3E,5E)-3,5-nonadien-1-yl]phenoxy}carbonyl)-2,6-dihydroxy-4-[(3E,5E)-3,5-nonadien-1-yl]phenyl}-D-xylo-hexitol [German] [ACD/IUPAC Name]
(1S,5ξ)-1,5-Anhydro-1-{3-({4-carboxy-3-hydroxy-5-[(3E,5E)-3,5-nonadién-1-yl]phénoxy}carbonyl)-2,6-dihydroxy-4-[(3E,5E)-3,5-nonadién-1-yl]phényl}-D-xylo-hexitol [French] [ACD/IUPAC Name]
D-xylo-Heξtol, 1,5-anhydro-1-C-[3-[[4-carboxy-3-hydroxy-5-[(3E,5E)-3,5-nonadien-1-yl]phenoxy]carbonyl]-2,6-dihydroxy-4-[(3E,5E)-3,5-nonadien-1-yl]phenyl]-, (1S,5ξ)- [ACD/Index Name]
stromemycin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 901.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 275.1±27.8 °C
Index of Refraction: 1.624
Molar Refractivity: 188.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 4
ACD/LogP: 10.12
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 290.35
ACD/KOC (pH 5.5): 271.85
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 84.94
ACD/KOC (pH 7.4): 79.53
Polar Surface Area: 214 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 533.6±3.0 cm3

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