ChemSpider 2D Image | Methyl [(3S,16S,21aS)-12-acetyl-3-benzyl-16-isobutyl-1,4,14,17-tetraoxo-1,2,3,4,6,7,10,11,12,13,14,15,16,17,19,20,21,21a-octadecahydro-5H-pyrrolo[2,1-f][1,4,7,10,13]pentaazacyclononadecin-5-yl]acetate | C33H47N5O7

Methyl [(3S,16S,21aS)-12-acetyl-3-benzyl-16-isobutyl-1,4,14,17-tetraoxo-1,2,3,4,6,7,10,11,12,13,14,15,16,17,19,20,21,21a-octadecahydro-5H-pyrrolo[2,1-f][1,4,7,10,13]pentaazacyclononadecin-5-yl]acetate

  • Molecular FormulaC33H47N5O7
  • Average mass625.756 Da
  • Monoisotopic mass625.347534 Da
  • ChemSpider ID8850778

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

[(3S,16S,21aS)-12-Acétyl-3-benzyl-16-isobutyl-1,4,14,17-tétraoxo-1,2,3,4,6,7,10,11,12,13,14,15,16,17,19,20,21,21a-octadécahydro-5H-pyrrolo[2,1-f][1,4,7,10,13]pentaazacyclononadécin-5-yl]acétate de mét hyle [French] [ACD/IUPAC Name]
5H-Pyrrolo[2,1-f][1,4,7,10,13]pentaazacyclononadecine-5-acetic acid, 12-acetyl-1,2,3,4,6,7,10,11,12,13,14,15,16,17,19,20,21,21a-octadecahydro-16-(2-methylpropyl)-1,4,14,17-tetraoxo-3-(phenylmethyl)-, methyl ester, (3S,16S,21aS)- [ACD/Index Name]
Methyl [(3S,16S,21aS)-12-acetyl-3-benzyl-16-isobutyl-1,4,14,17-tetraoxo-1,2,3,4,6,7,10,11,12,13,14,15,16,17,19,20,21,21a-octadecahydro-5H-pyrrolo[2,1-f][1,4,7,10,13]pentaazacyclononadecin-5-yl]acetate [ACD/IUPAC Name]
Methyl-[(3S,16S,21aS)-12-acetyl-3-benzyl-16-isobutyl-1,4,14,17-tetraoxo-1,2,3,4,6,7,10,11,12,13,14,15,16,17,19,20,21,21a-octadecahydro-5H-pyrrolo[2,1-f][1,4,7,10,13]pentaazacyclononadecin-5-yl]acetat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 907.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.9±3.0 kJ/mol
Flash Point: 502.4±34.3 °C
Index of Refraction: 1.580
Molar Refractivity: 168.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.18
ACD/KOC (pH 5.5): 170.18
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.18
ACD/KOC (pH 7.4): 170.18
Polar Surface Area: 145 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 507.8±5.0 cm3

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