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10170-03-3 molecular structure
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methyl 3-[5,10,15,20-tetrakis(2-methoxy-2-oxoethyl)-9,14,19-tris(3-methoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoate

ChemBase ID: 130550
Molecular Formular: C48H54N4O16
Molecular Mass: 942.95956
Monoisotopic Mass: 942.35348167
SMILES and InChIs

SMILES:
COC(=O)CCc1/c/2=C/c3c(c(c([nH]3)/C=C/3\N=C(/C=C/4\N=C(/C=c(/c1CC(=O)OC)\[nH]2)C(=C4CC(=O)OC)CCC(=O)OC)C(=C3CC(=O)OC)CCC(=O)OC)CCC(=O)OC)CC(=O)OC
Canonical SMILES:
COC(=O)CCC1=C(CC(=O)OC)/C/2=C/C3=N/C(=C\c4[nH]c(/C=c/5\[nH]/c(=C\C1=N2)/c(CC(=O)OC)c5CCC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)/C(=C3CCC(=O)OC)CC(=O)OC
InChI:
InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-22-34-27(11-15-43(55)63-3)31(19-47(59)67-7)39(51-34)24-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)23-35-26(10-14-42(54)62-2)30(18-46(58)66-6)38(50-35)21-33(25)49-37/h21-24,49-50H,9-20H2,1-8H3/b33-21-,34-22-,35-23-,36-24-,37-22-,38-21-,39-24-,40-23-
InChIKey:
KBKZLUAVUDHBNV-GOJGWFAPSA-N

Cite this record

CBID:130550 http://www.chembase.cn/molecule-130550.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[5,10,15,20-tetrakis(2-methoxy-2-oxoethyl)-9,14,19-tris(3-methoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoate
IUPAC Traditional name
methyl 3-[5,10,15,20-tetrakis(2-methoxy-2-oxoethyl)-9,14,19-tris(3-methoxy-3-oxopropyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoate
Synonyms
Uroporphyrin I octamethyl ester
尿卟啉 I 八甲基酯
CAS Number
10170-03-3
EC Number
233-444-0
MDL Number
MFCD00015531
PubChem SID
162224828
24900639
PubChem CID
66288

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
U3253 external link Add to cart Please log in.
Data Source Data ID
PubChem 66288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.2124815  H Acceptors 10 
H Donor LogD (pH = 5.5) 4.619245 
LogD (pH = 7.4) 4.678691  Log P 4.6794925 
Molar Refractivity 239.4742 cm3 Polarizability 98.53246 Å3
Polar Surface Area 267.76 Å2 Rotatable Bonds 28 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - U3253 external link
Analysis Note
实际的 E1%/406 见标签

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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