ChemSpider 2D Image | [(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methyl-propyl] (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate | C47H71N7O15S

[(1R)-1-[(3S,6S,9S,12S,18R,21S,22R)-21-acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentazacyclodocos-6-yl]-2-methyl-propyl] (2S,3R)-3-hydroxy-4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate

  • Molecular FormulaC47H71N7O15S
  • Average mass1006.169 Da
  • Monoisotopic mass1005.472900 Da
  • ChemSpider ID8504105

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R)-1-{(3S,6S,9S,12S,18R,21S,22R)-21-Acetamido-18-benzyl-3-[(1R)-1-methoxyethyl]-4,9,10,12,16,22-hexamethyl-15-methylen-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl}-2 -methylpropyl-(2S,3R)-3-hydroxy-4-methyl-2-{[(methylsulfanyl)acetyl]amino}pentanoat [German] [ACD/IUPAC Name]
(2S,3R)-3-Hydroxy-4-méthyl-2-{[2-(méthylsulfanyl)acétyl]amino}pentanoate de (1R)-1-{(3S,6S,9S,12S,18R,21S,22R)-21-acétamido-18-benzyl-3-[(1R)-1-méthoxyéthyl]-4,9,10,12,16,22-hexaméthyl-15-méthylène-2, 5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl}-2-méthylpropyle [French] [ACD/IUPAC Name]
YM-254892

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1251.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 195.6±3.0 kJ/mol
Flash Point: 710.7±34.3 °C
Index of Refraction: 1.569
Molar Refractivity: 257.7±0.4 cm3
#H bond acceptors: 22
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.78
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.78
Polar Surface Area: 311 Å2
Polarizability: 102.2±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 787.2±5.0 cm3

Click to predict properties on the Chemicalize site


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