ChemSpider 2D Image | (1E,15E,17S)-1-Bromo-17-[(1S,6Z,9S,11R,13R,15S)-5,9-dihydroxy-7,11-dimethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-6-en-15-yl]-7,9,11,13,17-pentahydroxy-2-methoxy-8,12,12,15-tetramethyl-3-methylene-1, 15-heptadecadien-5-yl (13E)-14-bromo-13-chloro-13-tetradecenoate | C53H87Br2ClO13

(1E,15E,17S)-1-Bromo-17-[(1S,6Z,9S,11R,13R,15S)-5,9-dihydroxy-7,11-dimethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-6-en-15-yl]-7,9,11,13,17-pentahydroxy-2-methoxy-8,12,12,15-tetramethyl-3-methylene-1, 15-heptadecadien-5-yl (13E)-14-bromo-13-chloro-13-tetradecenoate

  • Molecular FormulaC53H87Br2ClO13
  • Average mass1127.511 Da
  • Monoisotopic mass1124.420166 Da
  • ChemSpider ID35516630

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 13 defined stereocentres

More details:

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

(13E)-14-Bromo-13-chloro-13-tétradécénoate de (1E,15E,17S)-1-bromo-17-[(1S,6Z,9S,11R,13R,15S)-5,9-dihydroxy-7,11-diméthyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadéc-6-én-15-yl]-7,9,11,13,17-pentahydroxy-2 -méthoxy-8,12,12,15-tétraméthyl-3-méthylène-1,15-heptadécadién-5-yle [French] [ACD/IUPAC Name]
(1E,15E,17S)-1-Brom-17-[(1S,6Z,9S,11R,13R,15S)-5,9-dihydroxy-7,11-dimethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-6-en-15-yl]-7,9,11,13,17-pentahydroxy-2-methoxy-8,12,12,15-tetramethyl-3-methylen-1,15 -heptadecadien-5-yl-(13E)-14-brom-13-chlor-13-tetradecenoat [German] [ACD/IUPAC Name]
(1E,15E,17S)-1-Bromo-17-[(1S,6Z,9S,11R,13R,15S)-5,9-dihydroxy-7,11-dimethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec-6-en-15-yl]-7,9,11,13,17-pentahydroxy-2-methoxy-8,12,12,15-tetramethyl-3-methylene-1, 15-heptadecadien-5-yl (13E)-14-bromo-13-chloro-13-tetradecenoate [ACD/IUPAC Name]
13-Tetradecenoic acid, 14-bromo-13-chloro-, (11E,13S)-1-[(3E)-4-bromo-3-methoxy-2-methylene-3-buten-1-yl]-13-[(1S,6Z,9S,11R,13R,15S)-5,9-dihydroxy-7,11-dimethyl-3-oxo-2,14-dioxabicyclo[11.2.1]hexadec- 6-en-15-yl]-3,5,7,9,13-pentahydroxy-4,8,8,11-tetramethyl-11-tridecen-1-yl ester, (13E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1063.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 176.2±6.0 kJ/mol
Flash Point: 596.8±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 280.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 4
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 8.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1083595.75
ACD/LogD (pH 7.4): 8.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1083593.38
Polar Surface Area: 213 Å2
Polarizability: 111.0±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 894.6±3.0 cm3

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