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(1S,10R,11S,15S)-5-hydroxy-4-(13C)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
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ChemBase ID:
141702
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Molecular Formular:
C19H24O3
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Molecular Mass:
301.38471484
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Monoisotopic Mass:
301.17589947
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SMILES and InChIs
SMILES:
C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CCC2=O)O)O[13CH3]
Canonical SMILES:
[13CH3]Oc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1/i2+1
InChIKey:
WHEUWNKSCXYKBU-IQEHBMMRSA-N
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Cite this record
CBID:141702 http://www.chembase.cn/molecule-141702.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,10R,11S,15S)-5-hydroxy-4-(13C)methoxy-15-methyltetracyclo[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-4-(13C)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
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Synonyms
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2-Methoxy-13C,d3-estrone
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2,3-Dihydroxy-1,3,5(10)-estratrien-17-one-2-methyl-13C,d3-ether
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2-Hydroxyestrone 2-methyl-13C,d3-ether
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3-Hydroxy-2-methoxy-13C,d3-1,3,5(10)-estratrien-17-one
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2-甲氧基-13C,d3-雌酚酮
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2,3-二羟基雌甾-1,3,5(10)-三烯-17-酮-2-甲醚-13C,d3
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2-羟雌甾酮 2-甲醚-13C,d3
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3-羟基-2-甲氧基-13C,d3-1,3,5(10)-雌甾三烯-17-酮
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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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10.2908
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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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4.151351
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LogD (pH = 7.4)
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4.150803
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Log P
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4.1513577
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Molar Refractivity
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85.5456 cm3
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Polarizability
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33.277668 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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1
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
705705
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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