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Search term: KYHUYMLIVQFXRI-SJPGYWQQSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | didemnin B | C57H89N7O15

didemnin B

  • Molecular FormulaC57H89N7O15
  • Average mass1112.354 Da
  • Monoisotopic mass1111.641724 Da
  • ChemSpider ID10216904

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-2-butanyl]-11-hydroxy-20-isobutyl-15-isopropyl-3-(4-methoxybenzyl)-2,6,17-trimethyl-1,4,8,13,16,18,21-heptaoxodocos ;ahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N2-methyl-D-leucinamid [German] [ACD/IUPAC Name]
1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-2-butanyl]-11-hydroxy-20-isobutyl-15-isopropyl-3-(4-methoxybenzyl)-2,6,17-trimethyl-1,4,8,13,16,18,21-heptaoxodocos ;ahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N2-methyl-D-leucinamide [ACD/IUPAC Name]
1-[(2S)-2-Hydroxypropanoyl]-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-2-butanyl]-11-hydroxy-20-isobutyl-15-isopropyl-3-(4-méthoxybenzyl)-2,6,17-triméthyl-1,4,8,13,16,18,21-heptaoxodocos ;ahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatétraazacyclotricosin-7-yl]-N2-méthyl-D-leucinamide [French] [ACD/IUPAC Name]
1-[(2S)-2-hydroxypropanoyl]-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-(4-methoxybenzyl)-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)docosahydro-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N2-methyl-D-leucinamide
didemnin B
D-Leucinamide, 1-[(2S)-2-hydroxy-1-oxopropyl]-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-docosahydro-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-15-(1-methylethyl)-10-[(1S)-1-methylpr ;opyl]-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N2-methyl- [ACD/Index Name]
D-leucinamide, 1-[(2S)-2-hydroxy-1-oxopropyl]-L-prolyl-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-docosahydro-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-15-(1-methylethyl)-10-[(1S)-1-methylpropyl]-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15H-pyrrolo[2,1-f][1,15,4,7,10,20]dioxatetraazacyclotricosin-7-yl]-N2-methyl-
OR65D8FK1B
(2R)-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25AS)-10-[(2S)-BUTAN-2-YL]-11-HYDROXY-15-ISOPROPYL-3-[(4-METHOXYPHENYL)METHYL]-2,6,17-TRIMETHYL-20-(2-METHYLPROPYL)-1,4,8,13,16,18,21-HEPTAOXO-TETRADECAHYDRO-3H-PYRROLO[2,1-F]1,15-DIOXA-4,7,10,20-TETRAAZACYCLOTRICOSAN-7-YL]-2-{1-[(2S)-1-[(2S)-2-HYDROXYPROPANOYL]PYRROLIDIN-2-YL]-N-METHYLFORMAMIDO}-4-METHYLPENTANAMIDE
(2R)-N-[(3S,6R,7S,10R,11S,15S,17S,20S,25aS)-10-[(2S)-butan-2-yl]-11-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,17-trimethyl-20-(2-methylpropyl)-1,4,8,13,16,18,21-heptaoxo-15-(propan-2-yl)-docosahydro-1H-pyrrolo[2,1-f]1,15-dioxa-4,7,10,20-tetraazacyclotricosan-7-yl]-2-{1-[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]-N-methylformamido}-4-methylpentanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS002685 [DBID]
AIDS-002685 [DBID]
NSC-325319 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1274.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 199.7±3.0 kJ/mol
Flash Point: 724.5±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 292.4±0.4 cm3
#H bond acceptors: 22
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 116.50
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.41
ACD/KOC (pH 7.4): 116.49
Polar Surface Area: 288 Å2
Polarizability: 115.9±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 891.6±5.0 cm3

Click to predict properties on the Chemicalize site


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