ChemSpider 2D Image | (1E,3S,4E,6R,7E,9S,10E,12S,13E,15S,19R)-9-(4-Aminobutyl)-15-benzyl-12-[4-(benzyloxy)benzyl]-1,4,7,10,13-pentahydroxy-6-(1H-indol-3-ylmethyl)-16-oxo-3-phenyl-3,6,9,12,15,16,18,19,20,20a-decahydropyrrol o[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecin-19-yl hydrogen (2-aminoethyl)carbonimidate | C58H66N10O9

(1E,3S,4E,6R,7E,9S,10E,12S,13E,15S,19R)-9-(4-Aminobutyl)-15-benzyl-12-[4-(benzyloxy)benzyl]-1,4,7,10,13-pentahydroxy-6-(1H-indol-3-ylmethyl)-16-oxo-3-phenyl-3,6,9,12,15,16,18,19,20,20a-decahydropyrrol o[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecin-19-yl hydrogen (2-aminoethyl)carbonimidate

  • Molecular FormulaC58H66N10O9
  • Average mass1047.206 Da
  • Monoisotopic mass1046.501465 Da
  • ChemSpider ID57643628

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1E,3S,4E,6R,7E,9S,10E,12S,13E,15S,19R)-9-(4-Aminobutyl)-15-benzyl-12-[4-(benzyloxy)benzyl]-1,4,7,10,13-pentahydroxy-6-(1H-indol-3-ylmethyl)-16-oxo-3-phenyl-3,6,9,12,15,16,18,19,20,20a-decahydropyrrol o[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecin-19-yl hydrogen (2-aminoethyl)carbonimidate [ACD/IUPAC Name]
(1E,3S,4E,6R,7E,9S,10E,12S,13E,15S,19R)-9-(4-Aminobutyl)-15-benzyl-12-[4-(benzyloxy)benzyl]-1,4,7,10,13-pentahydroxy-6-(1H-indol-3-ylmethyl)-16-oxo-3-phenyl-3,6,9,12,15,16,18,19,20,20a-decahydropyrrol o[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecin-19-yl-hydrogen(2-aminoethyl)kohlenstoffimidat [German] [ACD/IUPAC Name]
Hydrogéno(2-aminoéthyl)carbonimidate de (1E,3S,4E,6R,7E,9S,10E,12S,13E,15S,19R)-9-(4-aminobutyl)-15-benzyl-12-[4-(benzyloxy)benzyl]-1,4,7,10,13-pentahydroxy-6-(1H-indol-3-ylméthyl)-16-oxo-3-phényl-3,6 ,9,12,15,16,18,19,20,20a-décahydropyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadécin-19-yle [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a][1,4,7,10,13,16]hexaazacyclooctadecin-16(3H)-one, 9-(4-aminobutyl)-19-[[(2-aminoethyl)imino]hydroxymethoxy]-6,9,12,15,18,19,20,20a-octahydro-1,4,7,10,13-pentahydroxy-6-(1H-indol-3-ylmeth yl)-3-phenyl-12-[[4-(phenylmethoxy)phenyl]methyl]-15-(phenylmethyl)-, (1E,3S,4E,6R,7E,9S,10E,12S,13E,15S,19R)- [ACD/Index Name]
pasireotide [INN] [USAN] [Wiki]
SOM230

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1258.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 196.9±3.0 kJ/mol
Flash Point: 715.1±37.1 °C
Index of Refraction: 1.675
Molar Refractivity: 287.4±0.5 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -2.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 302 Å2
Polarizability: 113.9±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 765.2±7.0 cm3

Click to predict properties on the Chemicalize site


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