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1393-48-2 molecular structure
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2-({2-[37-(butan-2-yl)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2??,??.1?,?.1??,??.1??,??.1??,??.1??,??.0?,??]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)-N-(1-carbamoyleth-1-en-1-yl)prop-2-enamide

ChemBase ID: 104709
Molecular Formular: C72H85N19O18S5
Molecular Mass: 1664.8868
Monoisotopic Mass: 1663.49235198
SMILES and InChIs

SMILES:
CCC(C)C1NC2C=Cc3c(nc(cc3C(C)O)C(=O)OC(C)C3NC(=O)c4csc(n4)C(NC(=O)C4CSC(=N4)/C(=C/C)/NC(=O)C(NC(=O)c4csc(n4)C4(CCC(=NC4c4csc3n4)c3nc(cs3)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)C(C)(O)C(C)O)C2O
Canonical SMILES:
C/C=C/1\NC(=O)C(NC(=O)c2csc(n2)C23CCC(=NC3c3csc(n3)C(NC(=O)c3nc(C(NC(=O)C4N=C1SC4)C(C(O)C)(O)C)sc3)C(C)OC(=O)c1cc(C(O)C)c3c(n1)C(O)C(C=C3)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)N2)C)C)C(CC)C)c1scc(n1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(O)C
InChI:
InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)
InChIKey:
NSFFHOGKXHRQEW-UHFFFAOYSA-N

Cite this record

CBID:104709 http://www.chembase.cn/molecule-104709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({2-[37-(butan-2-yl)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2??,??.1?,?.1??,??.1??,??.1??,??.1??,??.0?,??]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)-N-(1-carbamoyleth-1-en-1-yl)prop-2-enamide
IUPAC Traditional name
N-(1-carbamoyleth-1-en-1-yl)-2-({2-[18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,60-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-(sec-butyl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2??,??.1?,?.1??,??.1??,??.1??,??.1??,??.0?,??]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
Synonyms
THIOSTREPTON
CAS Number
1393-48-2
EC Number
215-734-9
PubChem SID
162091916
PubChem CID
16220061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156893 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.5668  H Acceptors 25 
H Donor 17  LogD (pH = 5.5) -3.4530418 
LogD (pH = 7.4) -2.002715  Log P -1.8114586 
Molar Refractivity 414.5894 cm3 Polarizability 158.71379 Å3
Polar Surface Area 562.74 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C, Desiccate, Protect from light expand Show data source
RTECS
XN6300100 expand Show data source
MSDS Link
Download expand Show data source
Purity
90% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02156893 external link
Purity: 90%
Peptide antibiotic that inhibits binding of EF-G and GTP to the 50S ribosomal subunit.

REFERENCES

REFERENCES

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  • • Garratt, R., Trends in Biol. Sciences, 189: June, (1983).
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PATENTS

PATENTS

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INTERNET

INTERNET

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