ChemSpider 2D Image | (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-Bromo-3,5-hexadien-1-yl]-1,7-dihydroxy-5,8,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl 6-deoxy-3,4-di-O-methyl-alpha-L-mannopyranoside | C30H49BrO10

(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-Bromo-3,5-hexadien-1-yl]-1,7-dihydroxy-5,8,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl 6-deoxy-3,4-di-O-methyl-α-L-mannopyranoside

  • Molecular FormulaC30H49BrO10
  • Average mass649.608 Da
  • Monoisotopic mass648.250916 Da
  • ChemSpider ID552745

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-Brom-3,5-hexadien-1-yl]-1,7-dihydroxy-5,8,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl-6-desoxy-3,4-di-O-methyl-α-L-mannopyranosid [German] [ACD/IUPAC Name]
(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-Bromo-3,5-hexadien-1-yl]-1,7-dihydroxy-5,8,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl 6-deoxy-3,4-di-O-methyl-α-L-mannopyranoside [ACD/IUPAC Name]
(1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-Bromohexa-3,5-dien-1-yl]-1,7-dihydroxy-5,8,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl 6-deoxy-3,4-di-O-methyl-α-L-mannopyranoside
4,15-Dioxabicyclo[9.3.1]pentadecan-3-one, 5-[(3E,5E)-6-bromo-3,5-hexadien-1-yl]-13-[(6-deoxy-3,4-di-O-methyl-α-L-mannopyranosyl)oxy]-1,7-dihydroxy-5,8,12-trimethyl-, (1S,5R,7R,8R,11S,12R,13S)- [ACD/Index Name]
4,15-dioxabicyclo[9.3.1]pentadecan-3-one, 5-[(3E,5E)-6-bromo-3,5-hexadienyl]-13-[(6-deoxy-3,4-di-O-methyl-α-L-mannopyranosyl)oxy]-1,7-dihydroxy-5,8,12-trimethyl-, (1S,5R,7R,8R,11S,12R,13S)-
6-Désoxy-3,4-di-O-méthyl-α-L-mannopyranoside de (1S,5R,7R,8R,11S,12R,13S)-5-[(3E,5E)-6-bromo-3,5-hexadién-1-yl]-1,7-dihydroxy-5,8,12-triméthyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadéc-13-yle [French] [ACD/IUPAC Name]
(1R,5S,7S,8S,11R,12S,13R)-5-[(3E,5E)-6-bromohexa-3,5-dien-1-yl]-1,7-dihydroxy-5,8,12-trimethyl-3-oxo-4,15-dioxabicyclo[9.3.1]pentadec-13-yl rel-6-deoxy-3,4-di-O-methyl-α-D-mannopyranoside
5-(6-Bromo-hexa-3,5-dienyl)-1,7-dihydroxy-13-(3-hydroxy-4,5-dimethoxy-6-methyl-tetrahydro-pyran-2-yloxy)-5,8,12-trimethyl-4,15-dioxa-bicyclo[9.3.1]pentadecan-3-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450089/
Lyngbyaloside B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 740.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.3±6.0 kJ/mol
Flash Point: 401.6±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 157.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 328.89
ACD/KOC (pH 5.5): 2204.49
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 328.88
ACD/KOC (pH 7.4): 2204.41
Polar Surface Area: 133 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 494.0±5.0 cm3

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