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(10'S,11'S,14'S,15'S)-14',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-ol
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ChemBase ID:
170818
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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:
C1C2(CC3=C(C1)C1=CC[C@]4([C@H]([C@@H]1CC3)CC[C@@]4(O)C)C)OCCO2
Canonical SMILES:
C[C@]1(O)CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=C1CCC1(C2)OCCO1
InChI:
InChI=1S/C21H30O3/c1-19-8-5-16-15-6-10-21(23-11-12-24-21)13-14(15)3-4-17(16)18(19)7-9-20(19,2)22/h5,17-18,22H,3-4,6-13H2,1-2H3/t17-,18+,19+,20+/m1/s1
InChIKey:
JXXKWVNFMJJQTP-FYQPLNBISA-N
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Cite this record
CBID:170818 http://www.chembase.cn/molecule-170818.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(10'S,11'S,14'S,15'S)-14',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-ol
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IUPAC Traditional name
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(10'S,11'S,14'S,15'S)-14',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-1'(17'),2'(7')-dien-14'-ol
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Synonyms
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17β-Hydroxy-17-methyl-estra-5(10),9(11)-dien-3-one Cyclic 1,2-Ethanediyl Acetal
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(17β)-17-Hydroxy-17-methyl-estra-5(10),9(11)-dien-3-one Cyclic 1,2-Ethanediyl Acetal
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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
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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2.7971103
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LogD (pH = 7.4)
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2.7971108
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Log P
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2.7971108
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Molar Refractivity
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95.4492 cm3
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Polarizability
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37.282703 Å3
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Polar Surface Area
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38.69 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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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Dichloromethane
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Show
data source
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Apperance
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Yellow Solid
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent