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N-[(1S,7Z,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3}-dioxa-21$l^{3},32,33,34$l^{3},35-pentaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide
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ChemBase ID:
1521
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Molecular Formular:
C35H53FeN6O13
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Molecular Mass:
821.67272
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Monoisotopic Mass:
821.30199829
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SMILES and InChIs
SMILES:
CC(=O)N[C@H]1CCCN2O[Fe]345(ON(CCC[C@@H]6NC(=O)[C@H](CCCN(O3)C(=[O]4)/C=C(/C)\CCOC1=O)NC6=O)C(=[O]5)/C=C(/C)\CCO)[O]=C2/C=C(\C)/CCO
Canonical SMILES:
OCC/C(=C/C1=[O][Fe]2345ON1CCC[C@H](NC(=O)C)C(=O)OCC/C(=C\C(=[O]3)N(O4)CCC[C@@H]1NC(=O)[C@H](CCCN(O5)C(=[O]2)/C=C(\CCO)/C)NC1=O)/C)/C
InChI:
InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20-,24-21+,25-22-;/t27-,28-,29-;/m0./s1
InChIKey:
FQIVLXIUJLOKPL-XKSPKKCDSA-N
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Cite this record
CBID:1521 http://www.chembase.cn/molecule-1521.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1S,7Z,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3}-dioxa-21$l^{3},32,33,34$l^{3},35-pentaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide
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IUPAC Traditional name
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N-[(1S,7Z,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$l^{3}-dioxa-21$l^{3},32,33,34$l^{3},35-pentaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide
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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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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
ALOGPS 2.1
H Acceptors
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0
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H Donor
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0
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Molar Refractivity
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227.574 cm3
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Polar Surface Area
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293.89 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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Log P
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0.76
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LOG S
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-2.62
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Solubility (Water)
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1.95e+00 g/l
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
PATENTS
PATENTS
PubChem Patent
Google Patent