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(1S,2R,10R,11S,14R,15S,17S)-14-acetyl-14-hydroxy-15,17-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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ChemBase ID:
165464
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Molecular Formular:
C21H30O3
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Molecular Mass:
330.4611
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Monoisotopic Mass:
330.21949482
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SMILES and InChIs
SMILES:
C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1C)([C@@](CC2)(O)C(=O)C)C
Canonical SMILES:
O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2[C@@H](C)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C
InChI:
InChI=1S/C21H30O3/c1-12-11-20(3)18(8-9-21(20,24)13(2)22)17-6-4-14-10-15(23)5-7-16(14)19(12)17/h10,12,16-19,24H,4-9,11H2,1-3H3/t12-,16-,17-,18-,19+,20-,21-/m0/s1
InChIKey:
USGPYONVMYBUCZ-UNNCYPMBSA-N
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Cite this record
CBID:165464 http://www.chembase.cn/molecule-165464.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10R,11S,14R,15S,17S)-14-acetyl-14-hydroxy-15,17-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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IUPAC Traditional name
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(1S,2R,10R,11S,14R,15S,17S)-14-acetyl-14-hydroxy-15,17-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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Synonyms
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17-Hydroxy-11β-methyl-19-norpregn-4-ene-3,20-dione
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Deacetyl Norprogesterone
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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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12.699184
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.3881512
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LogD (pH = 7.4)
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3.388149
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Log P
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3.3881512
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Molar Refractivity
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94.1788 cm3
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Polarizability
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37.013763 Å3
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Polar Surface Area
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54.37 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent