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(1S,10R,11S,14S,15S)-15-methyl-5,14-bis(oxan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-8-one
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ChemBase ID:
162231
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Molecular Formular:
C28H38O5
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Molecular Mass:
454.59832
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Monoisotopic Mass:
454.27192432
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SMILES and InChIs
SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)OC1CCCCO1)C)OC1OCCCC1
Canonical SMILES:
O=C1C[C@@H]2[C@@H](c3c1cc(cc3)OC1CCCCO1)CC[C@]1([C@H]2CC[C@@H]1OC1CCCCO1)C
InChI:
InChI=1S/C28H38O5/c1-28-13-12-20-19-9-8-18(32-26-6-2-4-14-30-26)16-22(19)24(29)17-21(20)23(28)10-11-25(28)33-27-7-3-5-15-31-27/h8-9,16,20-21,23,25-27H,2-7,10-15,17H2,1H3/t20-,21-,23+,25+,26?,27?,28+/m1/s1
InChIKey:
TZVFNUBGWDFYRL-XIOQBIFOSA-N
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Cite this record
CBID:162231 http://www.chembase.cn/molecule-162231.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,10R,11S,14S,15S)-15-methyl-5,14-bis(oxan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-8-one
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IUPAC Traditional name
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(1S,10R,11S,14S,15S)-15-methyl-5,14-bis(oxan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-8-one
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Synonyms
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(17β)-3,17-Bis[(tetrahydro-2H-pyran-2-yl)oxy]-estra-1,3,5(10)-trien-6-one
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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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16.438452
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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5.191281
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LogD (pH = 7.4)
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5.191281
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Log P
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5.191281
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Molar Refractivity
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125.9917 cm3
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Polarizability
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50.001884 Å3
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Polar Surface Area
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53.99 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent