ChemSpider 2D Image | Barusiban | C40H63N9O8S

Barusiban

  • Molecular FormulaC40H63N9O8S
  • Average mass830.049 Da
  • Monoisotopic mass829.452026 Da
  • ChemSpider ID8008159

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4S,7S,10S,13S,16R)-N-[(2S)-5-Amino-1-hydroxy-2-pentanyl]-7-(2-amino-2-oxoethyl)-10-[(2R)-2-butanyl]-13-[(2S)-2-butanyl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pen taazacycloicosan-4-carboxamid [German] [ACD/IUPAC Name]
(4S,7S,10S,13S,16R)-N-[(2S)-5-Amino-1-hydroxy-2-pentanyl]-7-(2-amino-2-oxoethyl)-10-[(2R)-2-butanyl]-13-[(2S)-2-butanyl]-16-(1H-indol-3-ylmethyl)-N-methyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pen taazacycloicosane-4-carboxamide [ACD/IUPAC Name]
(4S,7S,10S,13S,16R)-N-[(2S)-5-Amino-1-hydroxy-2-pentanyl]-7-(2-amino-2-oxoéthyl)-10-[(2R)-2-butanyl]-13-[(2S)-2-butanyl]-16-(1H-indol-3-ylméthyl)-N-méthyl-6,9,12,15,18-pentaoxo-1-thia-5,8,11,14,17-pen taazacycloicosane-4-carboxamide [French] [ACD/IUPAC Name]
1-Thia-5,8,11,14,17-pentaazacycloeicosane-7-acetamide, 4-[[[(1S)-4-amino-1-(hydroxymethyl)butyl]methylamino]carbonyl]-16-(1H-indol-3-ylmethyl)-10-[(1R)-1-methylpropyl]-13-[(1S)-1-methylpropyl]-6,9,12, 15,18-pentaoxo-, (4S,7S,10S,13S,16R)- [ACD/Index Name]
285571-64-4 [RN]
barusiban [French] [INN]
Barusiban [INN] [Wiki]
barusibán [Spanish] [INN]
barusibanum [Latin] [INN]
UNII-UX33I93GLS
More...

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

8252 [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: 1262.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 197.4±3.0 kJ/mol
Flash Point: 717.1±34.3 °C
Index of Refraction: 1.543
Molar Refractivity: 222.6±0.3 cm3
#H bond acceptors: 17
#H bond donors: 11
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -1.49
ACD/LogD (pH 5.5): -3.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 296 Å2
Polarizability: 88.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 705.9±3.0 cm3

Click to predict properties on the Chemicalize site


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