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(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
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ChemBase ID:
128481
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Molecular Formular:
C44H70O9
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Molecular Mass:
743.0212
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Monoisotopic Mass:
742.50198382
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SMILES and InChIs
SMILES:
O=C1O[C@H](CC=C(C[C@@H]([C@H](OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@H](O)[C@@H](O)C[C@@H](O)C)/C)/C)/C)CCC1)C)C)[C@@H](C)C/C(=C/[C@@H](C)[C@H](O)C[C@H](O)C)/C
Canonical SMILES:
C/C(=C\C(=C\C=C\C(=C\[C@@H]([C@H](C[C@@H](O)C)O)O)\C)\C)/C=C/C(=O)O[C@@H]1CCCC(=O)O[C@H](CC=C(C[C@@H]1C)C)[C@H](C/C(=C/[C@H]([C@@H](C[C@H](O)C)O)C)/C)C
InChI:
InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1
InChIKey:
WKTLNJXZVDLRTJ-MFQPTTHLSA-N
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Cite this record
CBID:128481 http://www.chembase.cn/molecule-128481.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
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IUPAC Traditional name
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(6S,7S,12R)-12-[(2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl (12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate
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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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Chemspider ID
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MeSH Name
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.584436
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H Acceptors
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7
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H Donor
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5
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LogD (pH = 5.5)
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6.4509315
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LogD (pH = 7.4)
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6.450931
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Log P
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6.4509315
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Molar Refractivity
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219.4958 cm3
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Polarizability
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83.97391 Å3
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Polar Surface Area
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153.75 Å2
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Rotatable Bonds
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18
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent