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54690-62-9 molecular structure
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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

ChemBase ID: 170818
Molecular Formular: C21H30O3
Molecular Mass: 330.4611
Monoisotopic Mass: 330.21949482
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

Cite this record

CBID:170818 http://www.chembase.cn/molecule-170818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
17β-Hydroxy-17-methyl-estra-5(10),9(11)-dien-3-one Cyclic 1,2-Ethanediyl Acetal
(17β)-17-Hydroxy-17-methyl-estra-5(10),9(11)-dien-3-one Cyclic 1,2-Ethanediyl Acetal
CAS Number
54690-62-9
PubChem SID
164226728
PubChem CID
68022385

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H946995 external link Add to cart
PubChem 68022385 external link
Data Source Data ID Price
TRC
H946995 external link Add to cart Please log in.
Data Source Data ID
PubChem 68022385 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7971103  LogD (pH = 7.4) 2.7971108 
Log P 2.7971108  Molar Refractivity 95.4492 cm3
Polarizability 37.282703 Å3 Polar Surface Area 38.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H946995 external link
Interemediate in the synthesis of the anabolic steroid Metribolone (M338820).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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