ChemSpider 2D Image | (2S,6R,11S)-2,11-Diamino-6-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoyl)amino}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl )-7-(carboxymethyl)-5,8-dioxododecanedioic acid | C40H53N11O18

(2S,6R,11S)-2,11-Diamino-6-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoyl)amino}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl )-7-(carboxymethyl)-5,8-dioxododecanedioic acid

  • Molecular FormulaC40H53N11O18
  • Average mass975.912 Da
  • Monoisotopic mass975.356995 Da
  • ChemSpider ID168178

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2S,6R,11S)-2,11-Diamino-6-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoyl)amino}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl )-7-(carboxymethyl)-5,8-dioxododecandisäure [German] [ACD/IUPAC Name]
(2S,6R,11S)-2,11-Diamino-6-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)methyl]amino}benzoyl)amino}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl )-7-(carboxymethyl)-5,8-dioxododecanedioic acid [ACD/IUPAC Name]
Acide (2S,6R,11S)-2,11-diamino-6-{[(4S)-4-amino-4-carboxybutanoyl](4-{[(2-amino-5-méthyl-4-oxo-1,4,5,6,7,8-hexahydro-6-ptéridinyl)méthyl]amino}benzoyl)amino}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}ca rbonyl)-7-(carboxyméthyl)-5,8-dioxododécanedioïque [French] [ACD/IUPAC Name]
5-Methyltetrahydropteroylpentaglutamic acid
(2S,6R,11S)-2,11-diamino-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-[(4S)-4-amino-N-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-4-carboxybutanamido]-7-(carboxymethyl)-5,8-dioxododecanedioic acid
(2S,6R,11S)-2,11-diamino-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-[(4S)-4-amino-N-[(4-{[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-4-carboxybutanamido]-7-(carboxymethyl)-5,8-dioxododecanedioic acid
(2S,6R,11S)-2,11-DIAMINO-6-{N-[(4S)-4-AMINO-4-CARBOXYBUTANOYL]-1-(4-{[(2-AMINO-5-METHYL-4-OXO-1,6,7,8-TETRAHYDROPTERIDIN-6-YL)METHYL]AMINO}PHENYL)FORMAMIDO}-6-({[(4S)-4-AMINO-4-CARBOXYBUTANOYL]OXY}CARBONYL)-7-(CARBOXYMETHYL)-5,8-DIOXODODECANEDIOIC ACID
39555-46-9 [RN]
5-Me-Thf(glu)5
5-Methyltetrahydropteroylpentaglutamate

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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1287.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 202.0±3.0 kJ/mol
Flash Point: 732.2±37.1 °C
Index of Refraction: 1.709
Molar Refractivity: 225.2±0.5 cm3
#H bond acceptors: 29
#H bond donors: 18
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 3
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -5.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 500 Å2
Polarizability: 89.3±0.5 10-24cm3
Surface Tension: 82.9±7.0 dyne/cm
Molar Volume: 576.8±7.0 cm3

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