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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
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ChemBase ID:
130450
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Molecular Formular:
C41H40N4O8
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Molecular Mass:
716.7783
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Monoisotopic Mass:
716.28461426
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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
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Cite this record
CBID:130450 http://www.chembase.cn/molecule-130450.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEBI ID
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ATC CODE
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CHEMBL
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Chemspider ID
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DrugBank ID
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KEGG ID
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Unique Ingredient Identifier
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Wikipedia Title
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Medline Plus
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.7142305
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H Acceptors
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9
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H Donor
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1
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LogD (pH = 5.5)
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2.6052644
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LogD (pH = 7.4)
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1.0185202
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Log P
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2.886798
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Molar Refractivity
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206.412 cm3
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Polarizability
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75.19739 Å3
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Polar Surface Area
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165.64 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Bioassay(PubChem)
Admin Routes
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Intravenous
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent