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(2S,5S,7R,11S,13S,14S,15R)-5,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate
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ChemBase ID:
126272
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Molecular Formular:
C26H36O6
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Molecular Mass:
444.56044
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Monoisotopic Mass:
444.25118887
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SMILES and InChIs
SMILES:
CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2([C@H]1c1coc(=O)cc1)C)C)O)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CCC1C2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C
InChI:
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19?,20?,21+,23+,24+,25-,26+/m1/s1
InChIKey:
VOZHMAYHYHEWBW-JNUCAMJOSA-N
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Cite this record
CBID:126272 http://www.chembase.cn/molecule-126272.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,5S,7R,11S,13S,14S,15R)-5,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl acetate
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IUPAC Traditional name
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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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CHEMBL
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Chemspider ID
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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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14.073322
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.336328
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LogD (pH = 7.4)
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2.336328
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Log P
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2.336328
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Molar Refractivity
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119.1891 cm3
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Polarizability
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47.28423 Å3
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Polar Surface Area
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93.06 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Main Hazard
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Toxic
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent