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68929-06-6 molecular structure
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3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid dihydrochloride

ChemBase ID: 105880
Molecular Formular: C40H40Cl2N4O16
Molecular Mass: 903.6688
Monoisotopic Mass: 902.18163658
SMILES and InChIs

SMILES:
Cl.Cl.OC(=O)CCc1c(CC(=O)O)/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(CC(=O)O)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4CCC(=O)O)CC(=O)O)/C(=C3CCC(=O)O)CC(=O)O
Canonical SMILES:
OC(=O)CCC1=C(CC(=O)O)/C/2=C\c3[nH]c(c(c3CCC(=O)O)CC(=O)O)/C=C/3\N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CC(=O)O)c4CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O.Cl.Cl
InChI:
InChI=1S/C40H38N4O16.2ClH/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29;;/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1H/b25-13-,26-14-,27-15+,28-16-,29-14-,30-13+,31-16-,32-15-;;
InChIKey:
DZLKLVAJOHLPKP-YLFZIEKJSA-N

Cite this record

CBID:105880 http://www.chembase.cn/molecule-105880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid dihydrochloride
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid dihydrochloride
IUPAC Traditional name
uroporphyrin I dihydrochloride
3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid dihydrochloride
Synonyms
UROPORPHYRIN I DIHYDROCHLORIDE
Uroporphyrin I dihydrochloride
CAS Number
68929-06-6
EC Number
273-038-0
MDL Number
MFCD00058110
PubChem SID
162086864
PubChem CID
111821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 111821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.164977  H Acceptors 18 
H Donor 10  LogD (pH = 5.5) -7.785802 
LogD (pH = 7.4) -21.199678  Log P 3.5123403 
Molar Refractivity 201.3214 cm3 Polarizability 81.89206 Å3
Polar Surface Area 355.76 Å2 Rotatable Bonds 20 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Decomposes expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02194897 external link
Dihydrochloride
Purity: >95%
Sigma Aldrich - U3128 external link
Preparation Note
Enzymatically prepared

REFERENCES

REFERENCES

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PATENTS

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