ChemSpider 2D Image | (3'R,8'E,10a'S,14a'S)-12'-[(2S)-2-Amino-3-(1H-indol-3-yl)propanoyl]-3'-benzyl-2,3,3',4',5,6,7',10',10a',11',12',13',14',14a'-tetradecahydro-1'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecine]-2 ',5'-dione | C35H43N5O4

(3'R,8'E,10a'S,14a'S)-12'-[(2S)-2-Amino-3-(1H-indol-3-yl)propanoyl]-3'-benzyl-2,3,3',4',5,6,7',10',10a',11',12',13',14',14a'-tetradecahydro-1'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecine]-2 ',5'-dione

  • Molecular FormulaC35H43N5O4
  • Average mass597.747 Da
  • Monoisotopic mass597.331482 Da
  • ChemSpider ID68382350

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3'R,8'E,10a'S,14a'S)-12'-[(2S)-2-Amino-3-(1H-indol-3-yl)propanoyl]-3'-benzyl-2,3,3',4',5,6,7',10',10a',11',12',13',14',14a'-tetradecahydro-1'H-spiro[pyran-4,6'-pyrido[4,3-e][1,4]diazacyclododecine]-2 ',5'-dione [ACD/IUPAC Name]
Spiro[4H-pyran-4,6'(1'H)-pyrido[4,3-e][1,4]diazacyclododecine]-2',5'-dione, 12'-[(2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]-2,3,3',4',5,6,7',10',10'a,11',12',13',14',14'a-tetradecahydro-3'-(phenylmet hyl)-, (3'R,8'E,10a'S,14a'S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 924.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.6±3.0 kJ/mol
Flash Point: 513.1±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 170.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.81
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 18.56
ACD/KOC (pH 7.4): 191.38
Polar Surface Area: 130 Å2
Polarizability: 67.7±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 464.5±5.0 cm3

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