ChemSpider 2D Image | (1E,3S,4E,6S,11E,14S,15E,17S,18E,20R)-20-Benzyl-1,4,12,15,18-pentahydroxy-14-({(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]hexylidene}amino)-17-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-21-oxo -6,7,8,9,10,13,14,17,20,21,23,24,25,25a-tetradecahydro-3H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosine-6-carboximidic acid | C49H64N12O9

(1E,3S,4E,6S,11E,14S,15E,17S,18E,20R)-20-Benzyl-1,4,12,15,18-pentahydroxy-14-({(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]hexylidene}amino)-17-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-21-oxo -6,7,8,9,10,13,14,17,20,21,23,24,25,25a-tetradecahydro-3H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosine-6-carboximidic acid

  • Molecular FormulaC49H64N12O9
  • Average mass965.107 Da
  • Monoisotopic mass964.491943 Da
  • ChemSpider ID57642764

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1E,3S,4E,6S,11E,14S,15E,17S,18E,20R)-20-Benzyl-1,4,12,15,18-pentahydroxy-14-({(2S)-1-hydroxy-2-[(1-hydroxyethyliden)amino]hexyliden}amino)-17-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-21-oxo-6 ,7,8,9,10,13,14,17,20,21,23,24,25,25a-tetradecahydro-3H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosin-6-carboximidsäure [German] [ACD/IUPAC Name]
(1E,3S,4E,6S,11E,14S,15E,17S,18E,20R)-20-Benzyl-1,4,12,15,18-pentahydroxy-14-({(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]hexylidene}amino)-17-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-21-oxo -6,7,8,9,10,13,14,17,20,21,23,24,25,25a-tetradecahydro-3H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosine-6-carboximidic acid [ACD/IUPAC Name]
3H-Pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosine-6-carboximidic acid, 6,7,8,9,10,13,14,17,20,21,23,24,25,25a-tetradecahydro-1,4,12,15,18-pentahydroxy-14-[[(2S)-1-hydroxy-2-[(1-hydroxyethylidene) amino]hexylidene]amino]-17-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-21-oxo-20-(phenylmethyl)-, (1E,3S,4E,6S,11E,14S,15E,17S,18E,20R)- [ACD/Index Name]
Acide (1E,3S,4E,6S,11E,14S,15E,17S,18E,20R)-20-benzyl-1,4,12,15,18-pentahydroxy-14-({(2S)-1-hydroxy-2-[(1-hydroxyéthylidène)amino]hexylidène}amino)-17-(1H-imidazol-5-ylméthyl)-3-(1H-indol-3-ylméthyl)- 21-oxo-6,7,8,9,10,13,14,17,20,21,23,24,25,25a-tétradécahydro-3H-pyrrolo[2,1-f][1,4,7,10,13,18]hexaazacyclotricosine-6-carboximidique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1286.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 201.8±3.0 kJ/mol
Flash Point: 731.8±37.1 °C
Index of Refraction: 1.685
Molar Refractivity: 256.8±0.5 cm3
#H bond acceptors: 21
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -1.17
ACD/LogD (pH 5.5): -4.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 337 Å2
Polarizability: 101.8±0.5 10-24cm3
Surface Tension: 61.7±7.0 dyne/cm
Molar Volume: 675.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement