ChemSpider 2D Image | precorrin-1 | C41H46N4O16

precorrin-1

  • Molecular FormulaC41H46N4O16
  • Average mass850.821 Da
  • Monoisotopic mass850.290894 Da
  • ChemSpider ID10128495

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

21H,22H-Porphine-2,7,12,18-tetrapropanoic acid, 3,8,13,17-tetrakis(carboxymethyl)-5,10,12,13,20,24-hexahydro-13-methyl-, (12S,13S)- [ACD/Index Name]
3,3',3'',3'''-[(12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid [ACD/IUPAC Name]
3,3',3'',3'''-[(12S,13S)-3,8,13,17-Tetrakis(carboxymethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropansäure [German] [ACD/IUPAC Name]
Acide 3,3',3'',3'''-[(12S,13S)-3,8,13,17-tétrakis(carboxyméthyl)-13-méthyl-5,10,12,13,20,24-hexahydroporphyrine-2,7,12,18-tétrayl]tetrapropanoïque [French] [ACD/IUPAC Name]
precorrin-1
3,3',3'',3'''-[(12S,13S)-3,8,13,17-Tetrakis(carboxylatomethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoate [ACD/IUPAC Name]
3,3',3'',3'''-[(12S,13S)-3,8,13,17-Tetrakis(carboxylatomethyl)-13-methyl-5,10,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
3-[(4S,5S,6Z)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5-methyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),6,8,10,13,15,18-octaen-4-yl]propano
ic acid
Precorrin 1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15527 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1203.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 187.0±3.0 kJ/mol
Flash Point: 681.4±34.3 °C
Index of Refraction: 1.705
Molar Refractivity: 205.0±0.5 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -1.41
ACD/LogD (pH 5.5): -8.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 358 Å2
Polarizability: 81.3±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 527.3±7.0 cm3

Click to predict properties on the Chemicalize site


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