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(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid
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ChemBase ID:
131041
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Molecular Formular:
C20H32O3
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Molecular Mass:
320.46628
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Monoisotopic Mass:
320.23514488
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SMILES and InChIs
SMILES:
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)O)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)O)C)C
InChI:
InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14-,15-,16-,17+,19-,20-/m0/s1
InChIKey:
KAYYIYDHRSEWHR-OWAZHJKWSA-N
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Cite this record
CBID:131041 http://www.chembase.cn/molecule-131041.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid
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IUPAC Traditional name
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(1S,2S,5S,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-14-carboxylic acid
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Synonyms
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3β-Hydroxy-5α-etianic acid
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3β-Hydroxy-5α-androstane-17β-carboxylic acid
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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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4.807409
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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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2.885102
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LogD (pH = 7.4)
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1.1111386
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Log P
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3.6573124
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Molar Refractivity
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89.3556 cm3
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Polarizability
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35.780537 Å3
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Polar Surface Area
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57.53 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
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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Personal Protective Equipment
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Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent