ChemSpider 2D Image | ankaraholide A | C90H152O28

ankaraholide A

  • Molecular FormulaC90H152O28
  • Average mass1682.153 Da
  • Monoisotopic mass1681.046997 Da
  • ChemSpider ID10480581

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 36 of 36 defined stereocentres

More details:

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

(1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S)-25-[(2,3-Di-O-methyl-β-L-lyxopyranosyl)oxy]-13,15,35,37-tetrahydroxy-11,33-bis{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-met hoxy-6-methyltetrahydro-2H-pyran-2-yl]-4-methyl-2-hexanyl}-17,39-dimethoxy-6,12,28,34-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl 2,3 -di-O-methyl-β-L-lyxopyranoside [ACD/IUPAC Name]
(1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S)-25-[(2,3-Di-O-methyl-β-L-lyxopyranosyl)oxy]-13,15,35,37-tetrahydroxy-11,33-bis{(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-met hoxy-6-methyltetrahydro-2H-pyran-2-yl]-4-methyl-2-hexanyl}-17,39-dimethoxy-6,12,28,34-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaen-3-yl-2,3 -di-O-methyl-β-L-lyxopyranosid [German] [ACD/IUPAC Name]
10,32,45,46-Tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, 3,25-bis[(2,3-di-O-methyl-β-L-lyxopyranosyl)oxy]-13,15,35,37-tetrahydroxy-11,33-bis[(1S,2S,3S)-2-hydr oxy-1,3-dimethyl-5-[(2S,4R,6S)-tetrahydro-4-methoxy-6-methyl-2H-pyran-2-yl]pentyl]-17,39-dimethoxy-6,12,28,34-tetramethyl-, (1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S )- [ACD/Index Name]
2,3-Di-O-méthyl-β-L-lyxopyranoside de (1R,3S,5E,7E,11S,12S,13R,15S,17R,19S,23R,25S,27E,29E,33S,34S,35R,37S,39R,41S)-25-[(2,3-di-O-méthyl-β-L-lyxopyranosyl)oxy]-13,15,35,37-tétrahydroxy-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-6,12,28,34-tétraméthyl-9,31-dioxo-10,32,45,46-tétraoxatricyclo[39.3.1.119,23]hexat étraconta-5,7,21,27,29,43-hexaén-3-yle [French] [ACD/IUPAC Name]
ankaraholide A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1373.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 234.0±6.0 kJ/mol
Flash Point: 323.1±27.8 °C
Index of Refraction: 1.550
Molar Refractivity: 446.6±0.4 cm3
#H bond acceptors: 28
#H bond donors: 8
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 93077.54
ACD/KOC (pH 5.5): 125394.51
ACD/LogD (pH 7.4): 6.84
ACD/BCF (pH 7.4): 93077.13
ACD/KOC (pH 7.4): 125393.96
Polar Surface Area: 362 Å2
Polarizability: 177.0±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 1401.0±5.0 cm3

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