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35457-80-8 molecular structure
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(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

ChemBase ID: 174624
Molecular Formular: C41H67NO15
Molecular Mass: 813.96838
Monoisotopic Mass: 813.45107045
SMILES and InChIs

SMILES:
O1C(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]([C@H](/C=C/C=C/C[C@H]1C)O)C)CC=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O[C@@H]1O[C@@H]([C@@H]([C@@](C1)(O)C)OC(=O)CC)C)N(C)C)O)OC)OC(=O)CC
Canonical SMILES:
O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)N(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@](C1)(C)O)OC(=O)CC)OC)OC(=O)CC)C
InChI:
InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1
InChIKey:
DMUAPQTXSSNEDD-QALJCMCCSA-N

Cite this record

CBID:174624 http://www.chembase.cn/molecule-174624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-4-(propanoyloxy)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate
IUPAC Traditional name
midecamycin
Synonyms
Leucomycin V 3,4B-Dipropanoate
Aboren
Antibiotic SF 837
Antibiotic SF 837A1
Antibiotic YL 704B1
Espinomycin A
Macropen
Medecamycin A1
Medemycin
Medemycin A1
Midecamycin A1
Midecin
Momicine
Mydecamycin
Mydecamycin A1
Myoxam
NSC 154011
Normicina
Platenomycin B1
Rubimycin
SF 837
SF 837A1
Turimycin P3
YL 704B1
Midecamycin
CAS Number
35457-80-8
PubChem SID
164230534
PubChem CID
5282169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M343250 external link Add to cart
PubChem 5282169 external link
Data Source Data ID Price
TRC
M343250 external link Add to cart Please log in.
Data Source Data ID
PubChem 5282169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.6682625  H Acceptors 13 
H Donor LogD (pH = 5.5) 0.82099307 
LogD (pH = 7.4) 2.5699298  Log P 3.1853242 
Molar Refractivity 206.5108 cm3 Polarizability 82.96867 Å3
Polar Surface Area 206.05 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M343250 external link
A 16-membered ring macrolide antibiotic used in ophthalmology as well as other medical fields.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Matsui, K. et al.: J. Inter. Cytokin Res., 24, 197 (2004)
  • • Schmalreck, A.F. et al.: Antiinfect Drugs Chemother., 14, 225 (2004)
  • • Tokuda, H. et al.: Chemother., 21, 887 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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