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14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate
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ChemBase ID:
131194
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Molecular Formular:
C23H32O3
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Molecular Mass:
356.49838
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Monoisotopic Mass:
356.23514488
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SMILES and InChIs
SMILES:
CC(=O)C1=CCC2C1(CCC1C2CC=C2C1(CCC(C2)OC(=O)C)C)C
Canonical SMILES:
CC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CC=C2C(=O)C)C)C1)C
InChI:
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3
InChIKey:
MZWRIOUCMXPLKV-UHFFFAOYSA-N
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Cite this record
CBID:131194 http://www.chembase.cn/molecule-131194.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-yl acetate
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IUPAC Traditional name
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dehydropregnenolone acetate
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Synonyms
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3β-Acetoxy-5,16-pregnadien-20-one
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3β-Hydroxy-5,16-pregnadien-20-one acetate
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5,16-Pregnadien-3β-ol-20-one acetate
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16-Dehydropregnenolone acetate
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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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19.657377
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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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3.8728716
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LogD (pH = 7.4)
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3.8728716
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Log P
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3.8728716
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Molar Refractivity
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103.7841 cm3
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Polarizability
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40.529503 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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3
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent