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(2R,3S,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
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ChemBase ID:
156990
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Molecular Formular:
C37H65NO12
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Molecular Mass:
715.9115
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Monoisotopic Mass:
715.45067653
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SMILES and InChIs
SMILES:
CC[C@H](C(C)([C@@H]1[C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@H]([C@H](C(=O)O1)C)O[C@H]1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)O[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O)C)C)C)O)O
Canonical SMILES:
CC[C@H](C([C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H]([C@H]([C@@]2(OC(=C(C)C2)[C@@H]1C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)(O)C)O
InChI:
InChI=1S/C37H65NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30+,31-,32+,34+,35-,36-,37-/m1/s1
InChIKey:
NMIWBQUQCOMGHJ-NCAHTTHGSA-N
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Cite this record
CBID:156990 http://www.chembase.cn/molecule-156990.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
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IUPAC Traditional name
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(2R,3S,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
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Synonyms
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Pseudoerythromycin A enol ether
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假红霉素 A 烯醇醚
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CAS 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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12.482889
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H Acceptors
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12
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H Donor
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4
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LogD (pH = 5.5)
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-0.6122356
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LogD (pH = 7.4)
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0.9426148
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Log P
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2.6263459
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Molar Refractivity
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184.7083 cm3
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Polarizability
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74.75085 Å3
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Polar Surface Area
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165.84 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent