ChemSpider 2D Image | (+)-discodermolide | C33H55NO8

(+)-discodermolide

  • Molecular FormulaC33H55NO8
  • Average mass593.792 Da
  • Monoisotopic mass593.392761 Da
  • ChemSpider ID558787
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres


More details:



Featured data source



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

(+)-discodermolide
(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-Trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-5,7,9,11,13,15-hexamethyl-1,3,11,16-nonadecatetraen-6-yl carbamat e [ACD/IUPAC Name]
(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-Trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-5,7,9,11,13,15-hexamethyl-1,3,11,16-nonadecatetraen-6-yl carbamate
(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-Trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-5,7,9,11,13,15-hexamethyl-1,3,11,16-nonadecatetraen-6-yl carbamate (non-preferred name)
(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-Trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-5,7,9,11,13,15-hexamethyl-1,3,11,16-nonadecatetraen-6-ylcarbamat (non-preferred name) [German] [ACD/IUPAC Name]
(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-Trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl carbamate (non-preferred name)
127943-53-7 [RN]
8389
Carbamate de (3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z,18S)-8,14,18-trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-diméthyl-6-oxotétrahydro-2H-pyran-2-yl]-5,7,9,11,13,15-hexaméthyl-1,3,11,16-nonadécatétraén- 6-yle [French] [ACD/IUPAC Name]
DHG59994DN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio853-comp3 [DBID]
XAA-296 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 776.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 423.3±32.9 °C
Index of Refraction: 1.521
Molar Refractivity: 165.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 433.48
ACD/KOC (pH 5.5): 2686.23
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 433.47
ACD/KOC (pH 7.4): 2686.22
Polar Surface Area: 160 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 543.5±3.0 cm3

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