ChemSpider 2D Image | swinholide A | C78H132O20

swinholide A

  • Molecular FormulaC78H132O20
  • Average mass1389.871 Da
  • Monoisotopic mass1388.931152 Da
  • ChemSpider ID23338910
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 30 of 30 defined stereocentres


More details:






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

(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-Hexahydroxy-11,33-bis{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2- ;yl]-4-methyl-2-hexanyl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-9,31-dion [German] [ACD/IUPAC Name]
(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-Hexahydroxy-11,33-bis{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2- ;yl]-4-methyl-2-hexanyl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione [ACD/IUPAC Name]
(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-Hexahydroxy-11,33-bis{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-méthoxy-6-méthyltétrahydro-2H-pyran-2- ;yl]-4-méthyl-2-hexanyl}-17,39-diméthoxy-6,12,16,28,34,38-hexaméthyl-10,32,45,46-tétraoxatricyclo[39.3.1.119,23]hexatétraconta-5,7,21,27,29,43-hexaène-9,31-dione [French] [ACD/IUPAC Name]
10,32,45,46-Tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, 3,13,15,25,35,37-hexahydroxy-11,33-bis[(1S,2S,3S)-2-hydroxy-1,3-dimethyl-5-[(2S,4R,6S)-tetrahydro-4-meth oxy-6-methyl-2H-pyran-2-yl]pentyl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-, (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)- [ACD/Index Name]
swinholide A
(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-Hexahydroxy-11,33-bis{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-4-methylhexan-2-yl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, 3,13,15,25,35,37-hexahydroxy-11,33-bis[(1S,2S,3S)-2-hydroxy-1,3-dimethyl-5-[(2S,4R,6S)-tetrahydro-4-methoxy-6-methyl-2H-pyran-2-yl]pentyl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-, (1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,34S,35R,37S,38S,39S,41S)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1249.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 210.2±6.0 kJ/mol
Flash Point: 307.3±27.8 °C
Index of Refraction: 1.549
Molar Refractivity: 381.3±0.4 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 6.69
ACD/BCF (pH 5.5): 71611.20
ACD/KOC (pH 5.5): 103938.41
ACD/LogD (pH 7.4): 6.69
ACD/BCF (pH 7.4): 71611.12
ACD/KOC (pH 7.4): 103938.30
Polar Surface Area: 288 Å2
Polarizability: 151.2±0.5 10-24cm3
Surface Tension: 51.7±5.0 dyne/cm
Molar Volume: 1198.6±5.0 cm3

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