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14-ethynyl-17-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol
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ChemBase ID:
128461
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Molecular Formular:
C21H26O3
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Molecular Mass:
326.42934
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Monoisotopic Mass:
326.18819469
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SMILES and InChIs
SMILES:
COC1CC2(C)C(CCC2(O)C#C)C2CCc3cc(O)ccc3C12
Canonical SMILES:
COC1CC2(C)C(C3C1c1ccc(cc1CC3)O)CCC2(O)C#C
InChI:
InChI=1S/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3
InChIKey:
MTMZZIPTQITGCY-UHFFFAOYSA-N
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Cite this record
CBID:128461 http://www.chembase.cn/molecule-128461.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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14-ethynyl-17-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol
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IUPAC Systematic name
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14-Ethynyl-17-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol
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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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CHEBI ID
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ATC CODE
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CHEMBL
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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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10.210306
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.2317064
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LogD (pH = 7.4)
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3.231047
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Log P
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3.2317147
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Molar Refractivity
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93.7182 cm3
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Polarizability
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36.42399 Å3
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Polar Surface Area
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49.69 Å2
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Rotatable Bonds
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1
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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