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31418-71-0 molecular structure
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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

ChemBase ID: 1521
Molecular Formular: C35H53FeN6O13
Molecular Mass: 821.67272
Monoisotopic Mass: 821.30199829
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

Cite this record

CBID:1521 http://www.chembase.cn/molecule-1521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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$l^{3},35-pentaoxa-5,17,23,28,30-pentaaza-20-ferrahexacyclo[25.2.2.1^{5,20}.1^{6,20}.1^{17,20}.1^{20,23}]pentatriaconta-6(34),7,18,21-tetraen-13-yl]acetamide
IUPAC Traditional name
N-[(1S,7Z,13S,27S)-18-[(1E)-4-hydroxy-2-methylbut-1-en-1-yl]-22-[(1Z)-4-hydroxy-2-methylbut-1-en-1-yl]-8-methyl-12,29,31-trioxo-11,19$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
Synonyms
Coprogen
CAS Number
31418-71-0
PubChem SID
46506975
160964978
PubChem CID
46936204

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
Molar Refractivity 227.574 cm3 Polar Surface Area 293.89 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Log P 0.76  LOG S -2.62 
Solubility (Water) 1.95e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01747 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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