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(1S,2S,3S,7S,10S,11S,14R,15S)-3-fluoro-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl acetate
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ChemBase ID:
169080
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Molecular Formular:
C21H31FO2
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Molecular Mass:
334.4680432
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Monoisotopic Mass:
334.23080845
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SMILES and InChIs
SMILES:
C1=CC[C@H]2[C@]([C@H]1F)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)C
Canonical SMILES:
CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)[C@@H](F)C=CC2
InChI:
InChI=1S/C21H31FO2/c1-13(23)24-19-10-9-16-15-8-7-14-5-4-6-18(22)21(14,3)17(15)11-12-20(16,19)2/h4,6,14-19H,5,7-12H2,1-3H3/t14-,15+,16+,17+,18+,19-,20+,21+/m1/s1
InChIKey:
AKXMLSPPIQRPMU-KFEVXASFSA-N
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Cite this record
CBID:169080 http://www.chembase.cn/molecule-169080.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,3S,7S,10S,11S,14R,15S)-3-fluoro-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl acetate
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IUPAC Traditional name
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(1S,2S,3S,7S,10S,11S,14R,15S)-3-fluoro-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-yl acetate
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Synonyms
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1-Fluoro-5α-androst-2-en-17β-ol Acetate
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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
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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4.4858675
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LogD (pH = 7.4)
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4.4858675
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Log P
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4.4858675
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Molar Refractivity
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92.8992 cm3
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Polarizability
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36.697933 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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2
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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