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14012-72-7 molecular structure
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(1S,10R,11S,14R,15S)-15-ethyl-14-ethynyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

ChemBase ID: 173722
Molecular Formular: C21H26O2
Molecular Mass: 310.42994
Monoisotopic Mass: 310.19328007
SMILES and InChIs

SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)CC)O
Canonical SMILES:
C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
InChI:
InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,6,8,13,17-19,22-23H,3,5,7,9-12H2,1H3/t17-,18-,19+,20+,21+/m1/s1
InChIKey:
VDKWHNVDYOVIIX-MJCUULBUSA-N

Cite this record

CBID:173722 http://www.chembase.cn/molecule-173722.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-ethynyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
IUPAC Traditional name
(1S,10R,11S,14R,15S)-15-ethyl-14-ethynyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol
Synonyms
(17α)-13-Ethyl-18,19-dinorpregna-1,3,5(10)-trien-20-yne-3,17-diol
13-Ethyl-17α-ethynylgona-1,3,5(10)-triene-3,17β-diol
18-Methyl Ethynyl Estradiol
CAS Number
14012-72-7
PubChem SID
164229632
PubChem CID
21114735

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M304970 external link Add to cart
PubChem 21114735 external link
Data Source Data ID Price
TRC
M304970 external link Add to cart Please log in.
Data Source Data ID
PubChem 21114735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.327052  H Acceptors
H Donor LogD (pH = 5.5) 4.341915 
LogD (pH = 7.4) 4.341411  Log P 4.341922 
Molar Refractivity 91.9755 cm3 Polarizability 35.74056 Å3
Polar Surface Area 40.46 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 - M304970 external link
A Norgestrel (N689500) impurity. An estratriene derivative with estrogenic and ovulation inhibiting activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rufer, C. et al.: Just. Lieb. Annal. Chem., 752, 1 (1971)
  • • Sopirak, A.M., et al.: Anal. Profiles Drug Subs., 4, 294 (1971)
  • • Dunson, T.R., et al.: Contraception, 48, 109 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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