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(1S,2R,5S,10R,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
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ChemBase ID:
162811
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Molecular Formular:
C19H27BrO2
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Molecular Mass:
367.32048
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Monoisotopic Mass:
366.1194421
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SMILES and InChIs
SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1(C3C[C@H](C1=O)Br)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3C[C@H](C2=O)Br)C)C1)C
InChI:
InChI=1S/C19H27BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h3,12-16,21H,4-10H2,1-2H3/t12-,13+,14-,15?,16+,18-,19-/m0/s1
InChIKey:
WQCCGDRKRHLVJM-RQRAQHSLSA-N
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Cite this record
CBID:162811 http://www.chembase.cn/molecule-162811.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,10R,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
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IUPAC Traditional name
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(1S,2R,5S,10R,13R,15S)-13-bromo-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one
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Synonyms
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5-Androsten-16α-bromo-3β-ol-17-one
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(3β,16α)-16-Bromo-3-hydroxy-androst-5-en-17-one
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16.α-Bromo-3β-hydroxy-5-androsten-17-one
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16α-Bromodehydro Epiandrosterone
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.856968
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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4.0307264
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LogD (pH = 7.4)
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4.0307264
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Log P
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4.0307264
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Molar Refractivity
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92.1856 cm3
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Polarizability
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35.90343 Å3
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Polar Surface Area
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37.3 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent