ChemSpider 2D Image | 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid | C42H46N4O16

3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid

  • Molecular FormulaC42H46N4O16
  • Average mass862.832 Da
  • Monoisotopic mass862.290894 Da
  • ChemSpider ID26333123

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

21H,23H-Porphine-2,7,13,17-tetrapropanoic acid, 3,8,12,18-tetrakis(carboxymethyl)-2,3,7,8-tetrahydro-3,8-dimethyl-, (2S,3S,7S,8S)- [ACD/Index Name]
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid [ACD/IUPAC Name]
3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl]tetrapropansäure [German] [ACD/IUPAC Name]
Acide 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tétrakis(carboxyméthyl)-8,13-diméthyl-7,8,12,13-tétrahydroporphyrine-2,7,12,18-tétrayl]tetrapropanoïque [French] [ACD/IUPAC Name]
(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrapropionic acid
3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,20-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17-nonaen
-4-yl]propanoic acid
65207-12-7 [RN]
Precorrin
Precorrin 2

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: 1.5±0.1 g/cm3
Boiling Point: 1371.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 217.5±3.0 kJ/mol
Flash Point: 783.3±34.3 °C
Index of Refraction: 1.606
Molar Refractivity: 203.3±0.3 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 1.11
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: 356 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 589.9±3.0 cm3

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