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(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-methoxypropan-2-yl)oxy]imino}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
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ChemBase ID:
70653
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Molecular Formular:
C48H94N2O14Si2
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Molecular Mass:
979.43596
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Monoisotopic Mass:
978.62435876
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SMILES and InChIs
SMILES:
O1C(=O)[C@@H]([C@H]([C@@H]([C@H]([C@](C[C@H](/C(=N\OC(C)(C)OC)/[C@@H]([C@H]([C@]([C@H]1CC)(C)O)O)C)C)(C)OC)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O[Si](C)(C)C)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O[Si](C)(C)C)(C)OC)C
Canonical SMILES:
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O[Si](C)(C)C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O[Si](C)(C)C)N(C)C)[C@](C[C@H](/C(=N\OC(OC)(C)C)/[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
InChI:
InChI=1S/C48H94N2O14Si2/c1-24-35-48(12,53)40(51)30(4)37(49-64-45(8,9)54-15)28(2)26-46(10,55-16)41(61-44-39(62-65(18,19)20)34(50(13)14)25-29(3)57-44)31(5)38(32(6)43(52)59-35)60-36-27-47(11,56-17)42(33(7)58-36)63-66(21,22)23/h28-36,38-42,44,51,53H,24-27H2,1-23H3/b49-37+/t28-,29-,30+,31+,32-,33+,34+,35-,36+,38+,39-,40-,41-,42+,44+,46-,47-,48-/m1/s1
InChIKey:
SGGANCFJEHZNCI-XEGNVXPOSA-N
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Cite this record
CBID:70653 http://www.chembase.cn/molecule-70653.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-methoxypropan-2-yl)oxy]imino}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
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IUPAC Traditional name
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(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy-7-methoxy-4-{[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-10-{[(2-methoxypropan-2-yl)oxy]imino}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one
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Synonyms
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6-O-Methyl-2',4''-bis-O-(trimethylsilyl)erythromycin 9-[O-(1-ethoxy-1-methylethyl)oxime]
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.964385
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H Acceptors
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15
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H Donor
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2
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LogD (pH = 5.5)
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4.599747
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LogD (pH = 7.4)
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6.402627
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Log P
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7.594
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Molar Refractivity
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247.0612 cm3
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Polarizability
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104.09616 Å3
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Polar Surface Area
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174.66 Å2
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Rotatable Bonds
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15
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent