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magnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide
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ChemBase ID:
108139
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Molecular Formular:
C55H72MgN4O5
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Molecular Mass:
893.48898
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Monoisotopic Mass:
892.53531312
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SMILES and InChIs
SMILES:
[Mg+2].CCC1=C(C)C2=N/C/1=C\c1c(C)c3c([n-]1)/C(=C/1\N=C(/C=c/4\[n-]/c(=C\2)/c(C=C)c4C)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)/[C@@H](C(=O)OC)C3=O
Canonical SMILES:
COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)/C=c/3\[n-]/c(=C\C4=N/C(=C\c5[n-]c2c(C1=O)c5C)/C(=C4C)CC)/c(c3C)C=C.[Mg+2]
InChI:
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/t32-,33-,37+,41+,51-;/m1./s1
InChIKey:
ATNHDLDRLWWWCB-NUJVNYPSSA-M
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Cite this record
CBID:108139 http://www.chembase.cn/molecule-108139.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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magnesium(2+) ion (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide
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IUPAC Traditional name
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magnesium(2+) (3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-7,24-diide
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Synonyms
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.6150832
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H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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13.266291
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LogD (pH = 7.4)
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12.679054
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Log P
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13.26034
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Molar Refractivity
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261.4315 cm3
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Polarizability
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103.846306 Å3
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Polar Surface Area
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121.23 Å2
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Rotatable Bonds
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22
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
RTECS
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FW6420000
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Show
data source
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MSDS Link
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PATENTS
PATENTS
PubChem Patent
Google Patent