ChemSpider 2D Image | N-{(4R,5R,9S,10S)-11-[(3R,5Z,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-Dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-penta en-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxo-1-dodecen-1-yl}-N-methylformamide | C53H85NO14

N-{(4R,5R,9S,10S)-11-[(3R,5Z,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-Dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-penta en-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxo-1-dodecen-1-yl}-N-methylformamide

  • Molecular FormulaC53H85NO14
  • Average mass960.240 Da
  • Monoisotopic mass959.596985 Da
  • ChemSpider ID26330329

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 16 of 16 defined stereocentres

More details:

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

Formamide, N-[(4R,5R,9S,10S)-11-[(3R,5Z,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-5,7,13,19, 28-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxo-1-dodecen-1-yl]-N-methyl- [ACD/Index Name]
N-{(4R,5R,9S,10S)-11-[(3R,5Z,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-Dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-penta en-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxo-1-dodecen-1-yl}-N-methylformamid [German] [ACD/IUPAC Name]
N-{(4R,5R,9S,10S)-11-[(3R,5Z,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-Dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-penta en-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxo-1-dodecen-1-yl}-N-methylformamide [ACD/IUPAC Name]
N-{(4R,5R,9S,10S)-11-[(3R,5Z,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-Dihydroxy-3,15,21,23-tétraméthoxy-5,12,18,24-tétraméthyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-penta én-11-yl]-4,10-diméthoxy-5,9-diméthyl-6-oxo-1-dodécén-1-yl}-N-méthylformamide [French] [ACD/IUPAC Name]
N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,11S,12S,15R,17S,18S,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
N-[(1E,4R,5R,9S,10S,11S)-11-[(3R,5Z,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25S,29S)-17,29-dihydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(2
Sphinxolide B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 993.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.2±6.0 kJ/mol
Flash Point: 554.6±34.3 °C
Index of Refraction: 1.529
Molar Refractivity: 263.6±0.4 cm3
#H bond acceptors: 15
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5673.63
ACD/KOC (pH 5.5): 16927.95
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5673.68
ACD/KOC (pH 7.4): 16928.08
Polar Surface Area: 186 Å2
Polarizability: 104.5±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 854.3±5.0 cm3

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