Found 372 results

Search term: MF = 'C_{31}H_{41}N_{5}O_{5}'
ChemSpider 2D Image | (3S,12S,16R,17aS)-3,8-Dibenzyl-12-[(2S)-2-butanyl]-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone | C31H41N5O5

(3S,12S,16R,17aS)-3,8-Dibenzyl-12-[(2S)-2-butanyl]-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

  • Molecular FormulaC31H41N5O5
  • Average mass563.688 Da
  • Monoisotopic mass563.310791 Da
  • ChemSpider ID62721534

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,12S,16R,17aS)-3,8-Dibenzyl-12-[(2S)-2-butanyl]-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecin-1,4,10,13(5H)-tetron [German] [ACD/IUPAC Name]
(3S,12S,16R,17aS)-3,8-Dibenzyl-12-[(2S)-2-butanyl]-16-hydroxydodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone [ACD/IUPAC Name]
(3S,12S,16R,17aS)-3,8-Dibenzyl-12-[(2S)-2-butanyl]-16-hydroxydodécahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadécine-1,4,10,13(5H)-tétrone [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone, dodecahydro-16-hydroxy-12-[(1S)-1-methylpropyl]-3,8-bis(phenylmethyl)-, (3S,12S,16R,17aS)- [ACD/Index Name]
(3S,12S,16R,17aS)-3,8-dibenzyl-16-hydroxy-12-[(1S)-1-methylpropyl]dodecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13]pentaazacyclopentadecine-1,4,10,13(5H)-tetrone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 881.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.3±3.0 kJ/mol
Flash Point: 487.0±34.3 °C
Index of Refraction: 1.620
Molar Refractivity: 156.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.91
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 66.26
Polar Surface Area: 131 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 443.8±5.0 cm3

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