ChemSpider 2D Image | 3-{(2Z,3S,4S)-2-[(5R)-2-[(3-Ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5- dihydro-2H-pyrrol-2-ylidene)methyl]-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid | C35H38N4O7

3-{(2Z,3S,4S)-2-[(5R)-2-[(3-Ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5- dihydro-2H-pyrrol-2-ylidene)methyl]-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid

  • Molecular FormulaC35H38N4O7
  • Average mass626.699 Da
  • Monoisotopic mass626.274048 Da
  • ChemSpider ID10226170

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-{(2Z,3S,4S)-2-[(5R)-2-[(3-Ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-yliden]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-d ihydro-2H-pyrrol-2-yliden)methyl]-3,4-dihydro-2H-pyrrol-3-yl}propansäure [German] [ACD/IUPAC Name]
3-{(2Z,3S,4S)-2-[(5R)-2-[(3-Ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5- dihydro-2H-pyrrol-2-ylidene)methyl]-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid [ACD/IUPAC Name]
Acide 3-{(2Z,3S,4S)-2-[(5R)-2-[(3-éthyl-5-formyl-4-méthyl-1H-pyrrol-2-yl)méthyl]-5-(méthoxycarbonyl)-3-méthyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidène]-4-méthyl-5-[(Z)-(3-méthyl-5-oxo-4-viny l-1,5-dihydro-2H-pyrrol-2-ylidène)méthyl]-3,4-dihydro-2H-pyrrol-3-yl}propanoïque [French] [ACD/IUPAC Name]
Cyclopenta[b]pyrrole-5-carboxylic acid, 6-[(3S,4S)-3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-3,4-dihydro-4-methyl-2H-pyrrol-2-ylidene]-2-[(3-ethyl-5-f ormyl-4-methyl-1H-pyrrol-2-yl)methyl]-1,4,5,6-tetrahydro-3-methyl-4-oxo-, 5-methyl ester, (5R,6Z)- [ACD/Index Name]
(7S,8S,10(1)R)-8-(2-carboxyethyl)-17-ethyl-19-formyl-10(1)-(methoxycarbonyl)-3,7,13,18-tetramethyl-2-vinyl-8,23-dihydro-7H-10,12-ethanobiladiene-ab-1,10(2)(21H)-dione
3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid
3-{(2Z,3S,4S)-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2-[(5R)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-methoxycarbonyl-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoic acid
7847243 [Beilstein]
cyclopenta[b]pyrrole-5-carboxylic acid, 6-[(3S,4S)-3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-1,5-dihydro-3-methyl-5-oxo-2H-pyrrol-2-ylidene)methyl]-3,4-dihydro-4-methyl-2H-pyrrol-2-ylidene]-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-1,4,5,6-tetrahydro-3-methyl-4-oxo-, 5-methyl ester, (5R,6Z)-
RCC
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 860.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.0±3.0 kJ/mol
Flash Point: 474.1±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 168.5±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.06
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 171 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 455.1±7.0 cm3

Click to predict properties on the Chemicalize site


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