ChemSpider 2D Image | (3Z,5S,6S,7S,8R,9S,11R)-8,11-Dihydroxy-11-[(1R,2S,3S,4S,5S)-3-hydroxy-5-{(1E)-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-1-propen-1-yl}-2,4-dimethylcyclopentyl]-5,7,9-trime thyl-1,3-dodecadien-6-yl carbamate | C33H55NO8

(3Z,5S,6S,7S,8R,9S,11R)-8,11-Dihydroxy-11-[(1R,2S,3S,4S,5S)-3-hydroxy-5-{(1E)-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-1-propen-1-yl}-2,4-dimethylcyclopentyl]-5,7,9-trime thyl-1,3-dodecadien-6-yl carbamate

  • Molecular FormulaC33H55NO8
  • Average mass593.792 Da
  • Monoisotopic mass593.392761 Da
  • ChemSpider ID23339442

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(3Z,5S,6S,7S,8R,9S,11R)-8,11-Dihydroxy-11-[(1R,2S,3S,4S,5S)-3-hydroxy-5-{(1E)-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-1-propen-1-yl}-2,4-dimethylcyclopentyl]-5,7,9-trime thyl-1,3-dodecadien-6-yl carbamate [ACD/IUPAC Name]
(3Z,5S,6S,7S,8R,9S,11R)-8,11-Dihydroxy-11-[(1R,2S,3S,4S,5S)-3-hydroxy-5-{(1E)-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-1-propen-1-yl}-2,4-dimethylcyclopentyl]-5,7,9-trime thyl-1,3-dodecadien-6-ylcarbamat [German] [ACD/IUPAC Name]
Carbamate de (3Z,5S,6S,7S,8R,9S,11R)-8,11-dihydroxy-11-[(1R,2S,3S,4S,5S)-3-hydroxy-5-{(1E)-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-diméthyl-6-oxotétrahydro-2H-pyran-2-yl]-1-propén-1-yl}-2,4-diméthylcyclopentyl ]-5,7,9-triméthyl-1,3-dodécadién-6-yle [French] [ACD/IUPAC Name]
(3Z,5S,6S,7S,8R,9S,11R)-8,11-dihydroxy-11-[(1R,2S,3S,4S,5S)-3-hydroxy-5-{(1E)-3-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]prop-1-en-1-yl}-2,4-dimethylcyclopentyl]-5,7,9-trimethyldodeca-1,3-dien-6-yl carbamate (non-preferred name)
(7E,9S,13S,14R*)-7-Deoxy-14-hydroxy-7-en-9-13-cyclodiscodermolide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL499911/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 766.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.3±6.0 kJ/mol
Flash Point: 417.5±32.9 °C
Index of Refraction: 1.542
Molar Refractivity: 165.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.78
ACD/KOC (pH 5.5): 1396.35
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.78
ACD/KOC (pH 7.4): 1396.35
Polar Surface Area: 160 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 525.6±3.0 cm3

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