ChemSpider 2D Image | dinoflagellate luciferin | C33H40N4O6

dinoflagellate luciferin

  • Molecular FormulaC33H40N4O6
  • Average mass588.694 Da
  • Monoisotopic mass588.294800 Da
  • ChemSpider ID26332327

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3S,4S,5Z)-4-(2-Carboxyethyl)-5-[2-({3-ethyl-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-2,5-dihydro-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-yliden]-3 -methyl-L-prolin [German] [ACD/IUPAC Name]
(3S,4S,5Z)-4-(2-Carboxyethyl)-5-[2-({3-ethyl-4-methyl-5-[(4-methyl-5-oxo-3-vinyl-2,5-dihydro-1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]- 3-methyl-L-proline [ACD/IUPAC Name]
(3S,4S,5Z)-4-(2-Carboxyéthyl)-5-[2-({3-éthyl-4-méthyl-5-[(4-méthyl-5-oxo-3-vinyl-2,5-dihydro-1H-pyrrol-2-yl)méthyl]-1H-pyrrol-2-yl}méthyl)-3-méthyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidène]- 3-méthyl-L-proline [French] [ACD/IUPAC Name]
dinoflagellate luciferin
L-Proline, 4-(2-carboxyethyl)-5-[2-[[5-[(3-ethenyl-2,5-dihydro-4-methyl-5-oxo-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4,5-dihydro-3-methyl-4-oxocyclopenta[b]pyrrol-6(1H)-ylidene ]-3-methyl-, (3S,4S,5Z)- [ACD/Index Name]
(1S,2S,3S)-1-carboxy-3-(2-carboxyethyl)-12-ethyl-2,8,13,18-tetramethyl-17-vinyl-1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione
(3S,4S,5Z)-4-(2-carboxyethyl)-5-[2-({5-[(3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl}methyl)-3-methyl-4-oxo-4,5-dihydrocyclopenta[b]pyrrol-6(1H)-ylidene]-3-methyl-L-proline
  • Miscellaneous

    • Chemical Class:

      A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-<ital>a</ital>-19(16<element>H</element>),5<smallsup>2</smallsup>-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1<stereo>S</stereo>,2<stereo>S</stereo>,3<stereo>S</stereo> diastereoisomer). ChEBI CHEBI:61702
      A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 b y carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). ChEBI CHEBI:61702
      A member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),52-dione which is substituted at positions 2, 8, 13 and 18 ; by methyl groups and at positions 1, 3, 12 and 17 b y carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:61702

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

Density: 1.3±0.1 g/cm3
Boiling Point: 911.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.8±3.0 kJ/mol
Flash Point: 504.7±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 161.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 63.1±3.0 dyne/cm
Molar Volume: 445.3±3.0 cm3

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