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(1S,2R,10R,11S,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate
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ChemBase ID:
153555
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Molecular Formular:
C21H29ClO3
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Molecular Mass:
364.90616
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Monoisotopic Mass:
364.18052247
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SMILES and InChIs
SMILES:
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl)C
Canonical SMILES:
CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl
InChI:
InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1
InChIKey:
XYGMEFJSKQEBTO-KUJXMBTLSA-N
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Cite this record
CBID:153555 http://www.chembase.cn/molecule-153555.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10R,11S,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate
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IUPAC Traditional name
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Synonyms
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Clostebol acetate
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17β-Acetoxy-4-chloroandrost-4-en-3-one
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4-Chloro-17β-hydroxy-4-androsten-3-one 17-acetate
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4-Chlorotestosterone 17-acetate
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Clostebol acetate
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4-Chlorotestosterone 17-acetate
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4-Chlorotestosterone acetate
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醋酸氯睾酮
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17β-乙酰氧基-4-氯雄甾-4-烯-3-酮
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4-氯-17β-羟基-4-雄甾烯-3-酮 17-醋酸酯
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4-氯睾酮 17-醋酸酯
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醋酸氯睾酮
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4-氯睾酮 17-醋酸酯
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CAS Number
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EC Number
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MDL 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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19.309576
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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4.195501
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LogD (pH = 7.4)
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4.195501
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Log P
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4.195501
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Molar Refractivity
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98.3726 cm3
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Polarizability
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38.935677 Å3
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Polar Surface Area
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43.37 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
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent