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5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate
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ChemBase ID:
105494
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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:
CCCCC(=O)OC1CCC2C3CCc4c(ccc(O)c4)C3CCC12C
Canonical SMILES:
CCCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
InChI:
InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3
InChIKey:
RSEPBGGWRJCQGY-UHFFFAOYSA-N
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Cite this record
CBID:105494 http://www.chembase.cn/molecule-105494.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate
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5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl pentanoate
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IUPAC Traditional name
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5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate
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5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl pentanoate
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Synonyms
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β-Estradiol 17-valerate
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1,3,5(10)-Estratriene-3,17-beta-Diol-17-Valerate
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Altadiol
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Estravel
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β-ESTRADIOL-17-VALERATE
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1,3,5(10)-Estratriene-3,17β-diol 17-pentanote
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1,3,5(10)-雌三烯-3,17β-二醇 17-戊酸酯
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β-雌二醇 17-戊酸酯
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CAS Number
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EC Number
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MDL Number
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Beilstein 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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10.327061
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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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5.7762933
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LogD (pH = 7.4)
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5.7757893
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Log P
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5.7763
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Molar Refractivity
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102.8851 cm3
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Polarizability
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40.661385 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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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent