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(1S,10R,11S,15S)-5-hydroxy-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
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ChemBase ID:
142986
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Molecular Formular:
C18H22O2
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Molecular Mass:
273.34404451
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Monoisotopic Mass:
273.17204446
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SMILES and InChIs
SMILES:
C[C@]12CC[C@@H]3c4c[13cH][13c]([13cH]c4CC[C@H]3[C@@H]1CCC2=O)O
Canonical SMILES:
O[13c]1[13cH]cc2c([13cH]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3+1,10+1,12+1
InChIKey:
DNXHEGUUPJUMQT-JTCDCFKFSA-N
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Cite this record
CBID:142986 http://www.chembase.cn/molecule-142986.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,10R,11S,15S)-5-hydroxy-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
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IUPAC Traditional name
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(1S,10R,11S,15S)-5-hydroxy-15-methyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
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Synonyms
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1,3,5(10)-Estratrien-3-ol-17-one-13C3
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3-Hydroxy-1,3,5(10)-estratrien-17-one-13C3
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Estrone-2,3,4-13C3
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3-羟基雌甾-1,3,5(10)-三烯-17-酮-13C3
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雌(三烯酚)酮-13C3
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雌酚酮-2,3,4-13C3
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CAS 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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10.326958
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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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4.3090224
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LogD (pH = 7.4)
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4.3085184
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Log P
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4.309029
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Molar Refractivity
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79.0824 cm3
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Polarizability
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30.7614 Å3
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Polar Surface Area
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37.3 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
719544
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent