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129497-78-5 molecular structure
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3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,21-tridecaen-9-yl]propanoic acid

ChemBase ID: 130450
Molecular Formular: C41H40N4O8
Molecular Mass: 716.7783
Monoisotopic Mass: 716.28461426
SMILES and InChIs

SMILES:
COC(=O)[C@@H]1C(=CC=C2/C/3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C\C(=N3)[C@]12C)/C(=C6CCC(=O)OC)C)/C(=C5C)CCC(=O)O)/C(=C4C)C=C)C(=O)OC
Canonical SMILES:
COC(=O)CCC1=C(C)/C/2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)/C(=C5C)CCC(=O)O)/C(=C4C)C=C)/C1=CC=C([C@H]([C@@]31C)C(=O)OC)C(=O)OC
InChI:
InChI=1S/C41H40N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38H,1,11-12,14-15H2,2-8H3,(H,46,47)/b28-16-,29-17-,30-19-,31-16-,32-18-,33-18-,34-17-,35-19-/t38-,41+/m0/s1
InChIKey:
ZQFGRJWRSLZCSQ-MXVXOLGGSA-N

Cite this record

CBID:130450 http://www.chembase.cn/molecule-130450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,21-tridecaen-9-yl]propanoic acid
IUPAC Traditional name
3-[(23S,24R)-14-ethenyl-5-(3-methoxy-3-oxopropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,21-tridecaen-9-yl]propanoic acid
Synonyms
Verteporfin
CAS Number
129497-78-5
PubChem SID
162224729
PubChem CID
5362420
71308305
CHEBI ID
60775
ATC CODE
S01LA01
CHEMBL
1200573
Chemspider ID
21106402
DrugBank ID
DB00460
KEGG ID
D01162
Unique Ingredient Identifier
0X9PA28K43
Wikipedia Title
Verteporfin
Medline Plus
a607060

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7142305  H Acceptors
H Donor LogD (pH = 5.5) 2.6052644 
LogD (pH = 7.4) 1.0185202  Log P 2.886798 
Molar Refractivity 206.412 cm3 Polarizability 75.19739 Å3
Polar Surface Area 165.64 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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