ChemSpider 2D Image | (2S,3S,4aS,5aR,6aS,7aR,10R,11R,12aS,14aR,15aS,16S,17aR)-2-[(3E,5E)-7,7-Dimethoxy-4,5-dimethyl-3,5-heptadien-1-yl]-11-[(3Z)-3,5-hexadien-1-yl]-3,10,14a,17a-tetramethylicosahydrooxepino[3,2-b]pyrano[2'' ,3'':6',7']oxepino[2',3':5,6]pyrano[2,3-f]oxepine-10,16-diol | C41H66O9

(2S,3S,4aS,5aR,6aS,7aR,10R,11R,12aS,14aR,15aS,16S,17aR)-2-[(3E,5E)-7,7-Dimethoxy-4,5-dimethyl-3,5-heptadien-1-yl]-11-[(3Z)-3,5-hexadien-1-yl]-3,10,14a,17a-tetramethylicosahydrooxepino[3,2-b]pyrano[2'' ,3'':6',7']oxepino[2',3':5,6]pyrano[2,3-f]oxepine-10,16-diol

  • Molecular FormulaC41H66O9
  • Average mass702.957 Da
  • Monoisotopic mass702.470703 Da
  • ChemSpider ID9414499

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2S,3S,4aS,5aR,6aS,7aR,10R,11R,12aS,14aR,15aS,16S,17aR)-2-[(3E,5E)-7,7-Dimethoxy-4,5-dimethyl-3,5-heptadien-1-yl]-11-[(3Z)-3,5-hexadien-1-yl]-3,10,14a,17a-tetramethylicosahydrooxepino[3,2-b]pyrano[2'' ,3'':6',7']oxepino[2',3':5,6]pyrano[2,3-f]oxepin-10,16-diol [German] [ACD/IUPAC Name]
(2S,3S,4aS,5aR,6aS,7aR,10R,11R,12aS,14aR,15aS,16S,17aR)-2-[(3E,5E)-7,7-Dimethoxy-4,5-dimethyl-3,5-heptadien-1-yl]-11-[(3Z)-3,5-hexadien-1-yl]-3,10,14a,17a-tetramethylicosahydrooxepino[3,2-b]pyrano[2'' ,3'':6',7']oxepino[2',3':5,6]pyrano[2,3-f]oxepine-10,16-diol [ACD/IUPAC Name]
(2S,3S,4aS,5aR,6aS,7aR,10R,11R,12aS,14aR,15aS,16S,17aR)-2-[(3E,5E)-7,7-Diméthoxy-4,5-diméthyl-3,5-heptadién-1-yl]-11-[(3Z)-3,5-hexadién-1-yl]-3,10,14a,17a-tétraméthylicosahydrooxépino[3,2-b]pyrano[2'' ,3'':6',7']oxépino[2',3':5,6]pyrano[2,3-f]oxépine-10,16-diol [French] [ACD/IUPAC Name]
D-lyxo-L-allo-L-altro-Eicositol, 1,6:5,10:9,13:12,17:16,20-pentaanhydro-3,4,7,8,11,15,18,19-octadeoxy-20-C-[(3E,5E)-7,7-dimethoxy-4,5-dimethyl-3,5-heptadien-1-yl]-1-C-[(3Z)-3,5-hexadien-1-yl]-19-methy l-2,9,16-tri-C-methyl-, (1R,20S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486446/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 767.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.4±6.0 kJ/mol
Flash Point: 417.9±32.9 °C
Index of Refraction: 1.503
Molar Refractivity: 196.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.81
ACD/LogD (pH 5.5): 7.18
ACD/BCF (pH 5.5): 167802.23
ACD/KOC (pH 5.5): 191199.39
ACD/LogD (pH 7.4): 7.18
ACD/BCF (pH 7.4): 167802.23
ACD/KOC (pH 7.4): 191199.39
Polar Surface Area: 105 Å2
Polarizability: 77.7±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 663.0±3.0 cm3

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