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14009-70-2 molecular structure
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(1S,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-methoxytetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol

ChemBase ID: 173896
Molecular Formular: C22H28O2
Molecular Mass: 324.45652
Monoisotopic Mass: 324.20893014
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)CC)OC
Canonical SMILES:
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCc1c3ccc(c1)OC
InChI:
InChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(24-3)14-15(17)6-8-19(18)20(21)11-13-22(21,23)5-2/h2,7,9,14,18-20,23H,4,6,8,10-13H2,1,3H3/t18-,19-,20+,21+,22+/m1/s1
InChIKey:
NXKYEZGQCNWQRT-AANPDWTMSA-N

Cite this record

CBID:173896 http://www.chembase.cn/molecule-173896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-methoxytetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol
IUPAC Traditional name
(1S,10R,11S,14R,15S)-15-ethyl-14-ethynyl-5-methoxytetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol
Synonyms
(17α)-13-Ethyl-3-methoxy-18,19-dinorpregna-1,3,5(10)-trien-20-yn-17-ol
13β-Ethyl-17α-ethynyl-3-methoxyestra-1,3,5(10)-trien-17β-ol
18-Methyl Mestranol
CAS Number
14009-70-2
PubChem SID
164229806
PubChem CID
22790399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M320275 external link Add to cart
PubChem 22790399 external link
Data Source Data ID Price
TRC
M320275 external link Add to cart Please log in.
Data Source Data ID
PubChem 22790399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.909277  H Acceptors
H Donor LogD (pH = 5.5) 4.487816 
LogD (pH = 7.4) 4.487816  Log P 4.487816 
Molar Refractivity 96.4578 cm3 Polarizability 37.657867 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M320275 external link
Mestranol (M258755) derivative. It is used as contraceptive.

REFERENCES

REFERENCES

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  • • Cullen, L.F., et al.: J. Pharma. Sci., 57, 1857 (1968)
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PATENTS

PATENTS

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INTERNET

INTERNET

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