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(1S,2R,5S,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl acetate
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ChemBase ID:
160617
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Molecular Formular:
C21H32O3
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Molecular Mass:
332.47698
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Monoisotopic Mass:
332.23514488
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SMILES and InChIs
SMILES:
C1=C[C@]2([C@H](C[C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC(=O)C)C)C
Canonical SMILES:
O[C@@H]1C=C[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OC(=O)C)C)C
InChI:
InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h8,10,14-19,23H,4-7,9,11-12H2,1-3H3/t14-,15+,16-,17-,18-,19+,20-,21-/m0/s1
InChIKey:
DAMKKSJPJNUUOH-OIFNNXFWSA-N
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Cite this record
CBID:160617 http://www.chembase.cn/molecule-160617.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl acetate
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IUPAC Traditional name
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(1S,2R,5S,7S,10R,11S,14R,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-14-yl acetate
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Synonyms
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5α-Androst-1-ene-3α,17β-diol 17-Acetate
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Δ1-Androstene-3α,17β-diol 17-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
Acid pKa
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17.504276
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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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3.438868
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LogD (pH = 7.4)
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3.438868
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Log P
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3.438868
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Molar Refractivity
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94.7453 cm3
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Polarizability
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37.633064 Å3
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Polar Surface Area
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46.53 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