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4-[(5S)-7-[(2R,3S,4S,5S)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione
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ChemBase ID:
127906
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Molecular Formular:
C27H39NO7
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Molecular Mass:
489.60106
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Monoisotopic Mass:
489.27265259
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SMILES and InChIs
SMILES:
C[C@@H]1[C@H](/C(=C/[C@@H](C(=O)CCCC2CC(=O)NC(=O)C2)C)/C)OC(=O)C=CCCC=C[C@@H]([C@H]1O)OC
Canonical SMILES:
CO[C@H]1C=CCCC=CC(=O)O[C@H]([C@H]([C@@H]1O)C)/C(=C/[C@@H](C(=O)CCCC1CC(=O)NC(=O)C1)C)/C
InChI:
InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22-,26-,27-/m0/s1
InChIKey:
TYTDEHCAAKKYOG-PJSZUTIQSA-N
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Cite this record
CBID:127906 http://www.chembase.cn/molecule-127906.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(5S)-7-[(2R,3S,4S,5S)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione
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IUPAC Traditional name
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4-[(5S)-7-[(2R,3S,4S,5S)-4-hydroxy-5-methoxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl]-5-methyl-4-oxooct-6-en-1-yl]piperidine-2,6-dione
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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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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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11.796123
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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3.2675862
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LogD (pH = 7.4)
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3.2675693
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Log P
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3.2675865
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Molar Refractivity
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134.1621 cm3
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Polarizability
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51.74242 Å3
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Polar Surface Area
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119.0 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent