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8025-81-8 molecular structure
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2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

ChemBase ID: 134029
Molecular Formular: C43H74N2O14
Molecular Mass: 843.05266
Monoisotopic Mass: 842.51400506
SMILES and InChIs

SMILES:
C[C@@H]1C/C=C\C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)OC1C(C(C(C(O1)C)OC1CC(C(C(O1)C)O)(C)O)N(C)C)O)CC=O)C)OC1CCC(C(O1)C)N(C)C
Canonical SMILES:
O=CC[C@H]1C[C@@H](C)[C@H](/C=C\C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C
InChI:
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12-,16-14-/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1
InChIKey:
ACTOXUHEUCPTEW-DWDMVGJGSA-N

Cite this record

CBID:134029 http://www.chembase.cn/molecule-134029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
IUPAC Traditional name
2-[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Synonyms
Formacidine
Spiramycin
螺旋霉素
CAS Number
8025-81-8
EC Number
232-429-6
MDL Number
MFCD01314545
PubChem SID
162228306
24899826
PubChem CID
71308751

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S9132 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308751 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.505557  H Acceptors 15 
H Donor LogD (pH = 5.5) -3.1795146 
LogD (pH = 7.4) 0.02314118  Log P 2.4961133 
Molar Refractivity 219.2458 cm3 Polarizability 87.86806 Å3
Polar Surface Area 195.38 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
WG9400000 expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S9132 external link
Quality
A mixture of Spiramycin I, II and III.
Application
Spiramycin is a macrolide antibiotic that is commonly used to treat infections of soft tissues. It has been used to treat bronchopulmonary infections in adults 1 and has been used to study septicemia in mice 2.
Biochem/physiol Actions
Spiramycin is a 16-membered ring macrolide antibiotic from Streptomyces ambofaciens. It inhibits bacterial protein synthesis at the level of peptidy-tRNA dissociation from ribosomes. It is mainly used against Gram-positive bacteria.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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