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(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
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ChemBase ID:
73255
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Molecular Formular:
C38H72N2O12
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Molecular Mass:
748.98448
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Monoisotopic Mass:
748.50852575
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SMILES and InChIs
SMILES:
[C@@H]1([C@@]([C@@H](OC(=O)[C@@H]([C@@H]([C@@H]([C@H](C(C[C@H](CN([C@H]1C)C)C)(C)O)O[C@@H]1O[C@@H](C[C@@H]([C@H]1O)N(C)C)C)C)OC1C[C@@]([C@H]([C@@H](O1)C)O)(C)OC)C)CC)(O)C)O
Canonical SMILES:
CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)C(C[C@H](CN([C@H]([C@H]([C@]1(C)O)O)C)C)C)(C)O
InChI:
InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28?,29-,30+,31-,32+,33-,35+,36?,37-,38-/m1/s1
InChIKey:
MQTOSJVFKKJCRP-HODBGXSSSA-N
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Cite this record
CBID:73255 http://www.chembase.cn/molecule-73255.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
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IUPAC Traditional name
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(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10-trihydroxy-13-{[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
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Synonyms
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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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12.428324
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H Acceptors
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13
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H Donor
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5
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LogD (pH = 5.5)
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-4.14965
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LogD (pH = 7.4)
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-1.2309437
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Log P
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2.4447815
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Molar Refractivity
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194.1082 cm3
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Polarizability
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79.00683 Å3
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Polar Surface Area
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180.08 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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DETAILS
DETAILS
Selleck Chemicals
PATENTS
PATENTS
PubChem Patent
Google Patent