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70253-62-2 molecular structure
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2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-{[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-{[(5S,6R)-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: 175078
Molecular Formular: C36H62N2O11
Molecular Mass: 698.88428
Monoisotopic Mass: 698.43536081
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)OC1CC[C@@H]([C@H](O1)C)N(C)C)C)CC=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)C)O)N(C)C)O)OC)O
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]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)N(C)C)O)OC)O)C)OC1CC[C@@H]([C@H](O1)C)N(C)C
InChI:
InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/b11-10+,14-12+/t21-,22-,23-,24-,25+,26+,27-,28+,30?,31+,32-,33-,34+,35+,36+/m1/s1
InChIKey:
SUBWVHAACKTENX-POIPKBAASA-N

Cite this record

CBID:175078 http://www.chembase.cn/molecule-175078.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,11E,13E,16R)-6-{[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-{[(5S,6R)-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,11E,13E,16R)-6-{[(2S,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-10-{[(5S,6R)-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
4A-O-De(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-9-O-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]leucomycin V
Neo Spiramycin I
CAS Number
70253-62-2
PubChem SID
164230988
PubChem CID
71750991

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N390040 external link Add to cart
PubChem 71750991 external link
Data Source Data ID Price
TRC
N390040 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750991 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.615331  H Acceptors 12 
H Donor LogD (pH = 5.5) -3.6758707 
LogD (pH = 7.4) -0.46665612  Log P 2.0388243 
Molar Refractivity 185.2487 cm3 Polarizability 73.652504 Å3
Polar Surface Area 156.69 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Cloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
111-116°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N390040 external link
The major metabolite of Spiramycin I in meat, fish, and milk.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nakazawa, S., et al.: J. Antibiot., 20, 259 (1967)
  • • Rubinstein, E., et al.: J. Antimicrob. Chemother., 42, 572 (1967)
  • • Rourick, R., et al.: J. Pharm. Biomed. Anal., 14, 1743 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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