ChemSpider 2D Image | 3-(5-{(E)-[3-(2-Carboxyethyl)-2-hydroxy-3a,6,10-trimethyl-3a,8,11,12-tetrahydropyrrolo[2'',3'':4',5']cyclohepta[1',2':4,5]pyrrolo[1,2-a]pyrrolo[2,3-d]azepin-9(1H)-ylidene]methyl}-4-methyl-2-oxo-2H-pyr
rol-3-yl)propanoic acid | C33H34N4O6

3-(5-{(E)-[3-(2-Carboxyethyl)-2-hydroxy-3a,6,10-trimethyl-3a,8,11,12-tetrahydropyrrolo[2'',3'':4',5']cyclohepta[1',2':4,5]pyrrolo[1,2-a]pyrrolo[2,3-d]azepin-9(1H)-ylidene]methyl}-4-methyl-2-oxo-2H-pyr rol-3-yl)propanoic acid

  • Molecular FormulaC33H34N4O6
  • Average mass582.646 Da
  • Monoisotopic mass582.247864 Da
  • ChemSpider ID4677915
  • Double-bond stereo - Double-bond stereo


More details:






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

3-(5-{(E)-[3-(2-Carboxyethyl)-2-hydroxy-3a,6,10-trimethyl-3a,8,11,12-tetrahydropyrrolo[2'',3'':4',5']cyclohepta[1',2':4,5]pyrrolo[1,2-a]pyrrolo[2,3-d]azepin-9(1H)-yliden]methyl}-4-methyl-2-oxo-2H-pyrr ol-3-yl)propansäure [German] [ACD/IUPAC Name]
3-(5-{(E)-[3-(2-Carboxyethyl)-2-hydroxy-3a,6,10-trimethyl-3a,8,11,12-tetrahydropyrrolo[2'',3'':4',5']cyclohepta[1',2':4,5]pyrrolo[1,2-a]pyrrolo[2,3-d]azepin-9(1H)-ylidene]methyl}-4-methyl-2-oxo-2H-pyr rol-3-yl)propanoic acid [ACD/IUPAC Name]
Acide 3-(5-{(E)-[3-(2-carboxyéthyl)-2-hydroxy-3a,6,10-triméthyl-3a,8,11,12-tétrahydropyrrolo[2'',3'':4',5']cyclohepta[1',2':4,5]pyrrolo[1,2-a]pyrrolo[2,3-d]azépin-9(1H)-ylidène]méthyl}-4-méthyl-2-oxo- 2H-pyrrol-3-yl)propanoïque [French] [ACD/IUPAC Name]
Pyrrolo[2'',3'':4',5']cyclohepta[1',2':4,5]pyrrolo[1,2-a]pyrrolo[2,3-d]azepine-3-propanoic acid, 9-[[3-(2-carboxyethyl)-4-methyl-2-oxo-2H-pyrrol-5-yl]methylene]-1,3a,8,9,11,12-hexahydro-2-hydroxy-3a,6 ,10-trimethyl-, (9E)- [ACD/Index Name]
39290-30-7 [RN]
Pyrrolo(2,3-d)pyrrolo(2'',3'':4',5')cyclohepta(1',2':4,5)pyrrolo(1,2-a)azepine-10-propanoic acid, 2-((4-(2-carboxyethyl)-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl)-4,5,8,10a-tetrahydro-9-hydroxy-3,10a,13-trimethyl-, (Z)-
Sarpedobilin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 944.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.1±3.0 kJ/mol
Flash Point: 525.3±37.1 °C
Index of Refraction: 1.711
Molar Refractivity: 157.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.95
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: 153 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 402.2±7.0 cm3

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