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300542-58-9 molecular structure
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(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

ChemBase ID: 179249
Molecular Formular: C23H32O2Si
Molecular Mass: 368.58448
Monoisotopic Mass: 368.2171568
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](C=C2)[C@H]2[C@](CC1)([C@](CC2)(O[Si](C)(C)C)C#C)C
Canonical SMILES:
C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@H]12)O[Si](C)(C)C
InChI:
InChI=1S/C23H32O2Si/c1-6-23(25-26(3,4)5)14-12-21-20-9-7-16-15-17(24)8-10-18(16)19(20)11-13-22(21,23)2/h1,7,9,15,18-21H,8,10-14H2,2-5H3/t18-,19+,20+,21-,22-,23-/m0/s1
InChIKey:
XUMYPJFULCJTDX-GOMYTPFNSA-N

Cite this record

CBID:179249 http://www.chembase.cn/molecule-179249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one
IUPAC Traditional name
(1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-14-[(trimethylsilyl)oxy]tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one
Synonyms
(17α)-17-[(Trimethylsilyl)oxy]-19-norpregna-4,6-dien-20-yn-3-one
17-O-Trimethylsilyl 6,7-Dehydro Norethindrone
CAS Number
300542-58-9
PubChem SID
164235159
PubChem CID
57102416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T796770 external link Add to cart
PubChem 57102416 external link
Data Source Data ID Price
TRC
T796770 external link Add to cart Please log in.
Data Source Data ID
PubChem 57102416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.691475  H Acceptors
H Donor LogD (pH = 5.5) 4.987 
LogD (pH = 7.4) 4.987  Log P 4.987 
Molar Refractivity 104.667 cm3 Polarizability 42.29645 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Tetrahydrofuran expand Show data source
Apperance
White 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 - T796770 external link
Tibolone intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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