Found 1 result

Search term: 29214594 (Found by CSID)
ChemSpider 2D Image | (3S,6S,9S,12S,20aS)-15-Benzyl-6-[(2S)-2-butanyl]-3,5,11,12-tetramethyl-9-{4-[(3-methyl-3-buten-1-yl)oxy]benzyl}dodecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclooctadecine-1,4,7,10,13,16(15 H)-hexone | C42H57N5O8

(3S,6S,9S,12S,20aS)-15-Benzyl-6-[(2S)-2-butanyl]-3,5,11,12-tetramethyl-9-{4-[(3-methyl-3-buten-1-yl)oxy]benzyl}dodecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclooctadecine-1,4,7,10,13,16(15 H)-hexone

  • Molecular FormulaC42H57N5O8
  • Average mass759.931 Da
  • Monoisotopic mass759.420715 Da
  • ChemSpider ID29214594

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3S,6S,9S,12S,20aS)-15-Benzyl-6-[(2S)-2-butanyl]-3,5,11,12-tetramethyl-9-{4-[(3-methyl-3-buten-1-yl)oxy]benzyl}dodecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclooctadecin-1,4,7,10,13,16(15H )-hexon [German] [ACD/IUPAC Name]
(3S,6S,9S,12S,20aS)-15-Benzyl-6-[(2S)-2-butanyl]-3,5,11,12-tetramethyl-9-{4-[(3-methyl-3-buten-1-yl)oxy]benzyl}dodecahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclooctadecine-1,4,7,10,13,16(15 H)-hexone [ACD/IUPAC Name]
(3S,6S,9S,12S,20aS)-15-Benzyl-6-[(2S)-2-butanyl]-3,5,11,12-tétraméthyl-9-{4-[(3-méthyl-3-butén-1-yl)oxy]benzyl}dodécahydro-1H-pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclooctadécine-1,4,7,10,13,16(15 H)-hexone [French] [ACD/IUPAC Name]
1H-Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclooctadecine-1,4,7,10,13,16(15H)-hexone, dodecahydro-3,5,11,12-tetramethyl-9-[[4-[(3-methyl-3-buten-1-yl)oxy]phenyl]methyl]-6-[(1S)-1-methylpropyl]-15-(p henylmethyl)-, (3S,6S,9S,12S,20aS)- [ACD/Index Name]
pullularin E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1006.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 147.1±3.0 kJ/mol
Flash Point: 562.6±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 208.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.61
ACD/KOC (pH 5.5): 672.42
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 62.61
ACD/KOC (pH 7.4): 672.42
Polar Surface Area: 155 Å2
Polarizability: 82.8±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 622.7±5.0 cm3

Click to predict properties on the Chemicalize site


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