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5189-96-8 molecular structure
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(1S,2S,10S,11S,15S)-2-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

ChemBase ID: 170502
Molecular Formular: C18H24O3
Molecular Mass: 288.38136
Monoisotopic Mass: 288.17254463
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)O
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O
InChI:
InChI=1S/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h10,13-15,21H,2-9H2,1H3/t13-,14-,15-,17-,18+/m0/s1
InChIKey:
LIHCHNCKGJOZKD-FTAMUGHTSA-N

Cite this record

CBID:170502 http://www.chembase.cn/molecule-170502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,10S,11S,15S)-2-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione
IUPAC Traditional name
(1S,2S,10S,11S,15S)-2-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione
Synonyms
10-Hydroxyestr-4-ene-3,17-dione
10β-Hydroxy-19-norandrost-4-ene-3,17-dione
Estr-4-en-10β-ol-3,17-dione
10β-Hydroxyestr-4-ene-3,17-dione
CAS Number
5189-96-8
PubChem SID
164226412
PubChem CID
11873454

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11873454 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.935797  H Acceptors
H Donor LogD (pH = 5.5) 2.5475578 
LogD (pH = 7.4) 2.5475578  Log P 2.5475578 
Molar Refractivity 80.5835 cm3 Polarizability 31.492874 Å3
Polar Surface Area 54.37 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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Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H941860 external link
A steroid used in competitive aromatase inhibition studies as well as estrogen biosynthesis studies.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bohl, M. et al.: Zeit. Naturforsch. C: J. Biosci., 44, 217 (1989)
  • • J. Chem. Soc. Chem. Comm., 22, 1699 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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