ChemSpider 2D Image | N-{(1E,4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa- 1(28),5,7,13,19-pentaen-11-yl]-1-dodecen-1-yl}-N-methylformamide | C54H87NO13

N-{(1E,4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa- 1(28),5,7,13,19-pentaen-11-yl]-1-dodecen-1-yl}-N-methylformamide

  • Molecular FormulaC54H87NO13
  • Average mass958.268 Da
  • Monoisotopic mass957.617737 Da
  • ChemSpider ID4451279

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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Formamide, N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3. 1]nonacosa-5,7,13,19,28-pentaen-11-yl]-1-dodecen-1-yl]-N-methyl- [ACD/Index Name]
N-{(1E,4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa- 1(28),5,7,13,19-pentaen-11-yl]-1-dodecen-1-yl}-N-methylformamid [German] [ACD/IUPAC Name]
N-{(1E,4R,5R,9S,10S,11S)-4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa- 1(28),5,7,13,19-pentaen-11-yl]-1-dodecen-1-yl}-N-methylformamide [ACD/IUPAC Name]
N-{(1E,4R,5R,9S,10S,11S)-4,10-Diméthoxy-5,9-diméthyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentaméthoxy-5,12,18,24-tétraméthyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa- 1(28),5,7,13,19-pentaén-11-yl]-1-dodécén-1-yl}-N-méthylformamide [French] [ACD/IUPAC Name]
()-reidispongiolide A
.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide
N-((E)-4,10-DIMETHOXY-5,9-DIMETHYL-6-OXO-11-((5Z,7Z,13Z,19Z)-3,15,17,21,23-PENTAMETHOXY-5,12,18,24-TETRAMETHYL-9,27-DIOXO-10,26-DIOXABICYCLO[23.3.1]NONACOSA-1(28),5,7,13,19-PENTAEN-11-YL)DODEC-1-ENYL)-N-METHYLFORMAMIDE
N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide
N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23
reidispongiolide A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 959.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.9±3.0 kJ/mol
Flash Point: 534.1±34.3 °C
Index of Refraction: 1.518
Molar Refractivity: 266.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35488.33
ACD/KOC (pH 5.5): 62883.03
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35488.72
ACD/KOC (pH 7.4): 62883.72
Polar Surface Area: 155 Å2
Polarizability: 105.8±0.5 10-24cm3
Surface Tension: 42.9±5.0 dyne/cm
Molar Volume: 881.3±5.0 cm3

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