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10589-94-3 molecular structure
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methyl 3-[20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-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]propanoate

ChemBase ID: 107845
Molecular Formular: C32H34N4O4
Molecular Mass: 538.63676
Monoisotopic Mass: 538.25800559
SMILES and InChIs

SMILES:
COC(=O)CCc1c(C)/c/2=C/C3=N/C(=C/c4c(C)cc([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C)CCC(=O)OC)/C=C3C
Canonical SMILES:
COC(=O)CCC1=C(C)/C/2=C/c3cc(c([nH]3)/C=C\3/N=C(/C=c/4\[nH]/c(=C\C1=N2)/c(CCC(=O)OC)c4C)C(=C3)C)C
InChI:
InChI=1S/C32H34N4O4/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22/h11-16,33,36H,7-10H2,1-6H3/b21-13+,22-14-,25-13-,26-15+,27-14-,28-15-,29-16-,30-16-
InChIKey:
MTXRVEYQSPRYBW-LUIZHJLUSA-N

Cite this record

CBID:107845 http://www.chembase.cn/molecule-107845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-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]propanoate
IUPAC Traditional name
methyl 3-[20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-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]propanoate
Synonyms
DEUTEROPORPHYRIN IX DIMETHYL ESTER
CAS Number
10589-94-3
PubChem SID
162094040
PubChem CID
95097

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
05205194 external link Add to cart Please log in.
Data Source Data ID
PubChem 95097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.485118  H Acceptors
H Donor LogD (pH = 5.5) 7.0193973 
LogD (pH = 7.4) 7.140517  Log P 7.1421866 
Molar Refractivity 153.9768 cm3 Polarizability 64.22317 Å3
Polar Surface Area 109.96 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205194 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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