ChemSpider 2D Image | Hexaglutamyl folate | C44H54N12O21

Hexaglutamyl folate

  • Molecular FormulaC44H54N12O21
  • Average mass1086.967 Da
  • Monoisotopic mass1086.352661 Da
  • ChemSpider ID148400

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

Hexaglutamyl folate
(2S,7R,11S)-2,11-Diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)amino}-7-({[(4S)-4-amino-4-carboxybutan oyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecandisäure [German] [ACD/IUPAC Name]
(2S,7R,11S)-2,11-Diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)amino}-7-({[(4S)-4-amino-4-carboxybutan oyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid [ACD/IUPAC Name]
Acide (2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-4-oxo-1,4-dihydro-6-ptéridinyl)méthyl]amino}benzoyl)amino}-7-({[(4S)-4-amino-4-carbox ybutanoyl]oxy}carbonyl)-6-(carboxyméthyl)-5,8-dioxododécanedioïque [French] [ACD/IUPAC Name]
(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-[(4S)-4-amino-N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbon
(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-[(4S)-4-amino-N-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)carbonyl]-4-carboxybutanamido]-6-(carboxymethyl)-5,8-dioxododecanedio
(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid
(2S,7R,11S)-2,11-DIAMINO-6-[(4S)-4-AMINO-4-CARBOXYBUTANOYL]-7-{N-[(4S)-4-AMINO-4-CARBOXYBUTANOYL]-1-(4-{[(2-AMINO-4-OXO-1H-PTERIDIN-6-YL)METHYL]AMINO}PHENYL)FORMAMIDO}-7-({[(4S)-4-AMINO-4-CARBOXYBUTANOYL]OXY}CARBONYL)-6-(CARBOXYMETHYL)-5,8-DIOXODODECANEDIOIC ACID
35409-55-3 [RN]
Hexaglutamate folate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EPA Pesticide Chemical Code 079011 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1450.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 232.4±3.0 kJ/mol
Flash Point: 830.9±37.1 °C
Index of Refraction: 1.718
Molar Refractivity: 247.9±0.5 cm3
#H bond acceptors: 33
#H bond donors: 20
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 3
ACD/LogP: 2.35
ACD/LogD (pH 5.5): -5.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 591 Å2
Polarizability: 98.3±0.5 10-24cm3
Surface Tension: 88.0±7.0 dyne/cm
Molar Volume: 629.1±7.0 cm3

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