ChemSpider 2D Image | (6S,9S,12S,15S,16S)-12-[(2S)-2-Butanyl]-9,16-diisopropyl-8,11,14-trioxo-15-[(5-oxo-L-prolyl)amino]-2,7,10,13-tetraazatricyclo[15.3.1.0~4,20~]henicosa-1(21),3,17,19-tetraene-6-carboxylic acid | C33H46N6O7

(6S,9S,12S,15S,16S)-12-[(2S)-2-Butanyl]-9,16-diisopropyl-8,11,14-trioxo-15-[(5-oxo-L-prolyl)amino]-2,7,10,13-tetraazatricyclo[15.3.1.04,20]henicosa-1(21),3,17,19-tetraene-6-carboxylic acid

  • Molecular FormulaC33H46N6O7
  • Average mass638.754 Da
  • Monoisotopic mass638.342773 Da
  • ChemSpider ID24685819

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(6S,9S,12S,15S,16S)-12-[(2S)-2-Butanyl]-9,16-diisopropyl-8,11,14-trioxo-15-[(5-oxo-L-prolyl)amino]-2,7,10,13-tetraazatricyclo[15.3.1.04,20]henicosa-1(21),3,17,19-tetraen-6-carbonsäure [German] [ACD/IUPAC Name]
(6S,9S,12S,15S,16S)-12-[(2S)-2-Butanyl]-9,16-diisopropyl-8,11,14-trioxo-15-[(5-oxo-L-prolyl)amino]-2,7,10,13-tetraazatricyclo[15.3.1.04,20]henicosa-1(21),3,17,19-tetraene-6-carboxylic acid [ACD/IUPAC Name]
2H-16,1-Methenopyrrolo[3,4-j][1,4,7]triazacycloheptadecine-5-carboxylic acid, 4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-8,15-bis(1-methylethyl)-11-[(1S)-1-methylpropyl]-7,10,13-trioxo-14-[[[(2S)-5-oxo -2-pyrrolidinyl]carbonyl]amino]-, (5S,8S,11S,14S,15S)- [ACD/Index Name]
Acide (6S,9S,12S,15S,16S)-12-[(2S)-2-butanyl]-9,16-diisopropyl-8,11,14-trioxo-15-[(5-oxo-L-prolyl)amino]-2,7,10,13-tétraazatricyclo[15.3.1.04,20]hénicosa-1(21),3,17,19-tétraène-6-carboxylique [French] [ACD/IUPAC 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: 1077.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.6±3.0 kJ/mol
Flash Point: 605.5±34.3 °C
Index of Refraction: 1.608
Molar Refractivity: 170.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 1.76
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 199 Å2
Polarizability: 67.5±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 492.2±5.0 cm3

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