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633-35-2 molecular structure
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(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,8-triene-5,14-dione

ChemBase ID: 160629
Molecular Formular: C19H22O2
Molecular Mass: 282.37678
Monoisotopic Mass: 282.16197994
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
InChI:
InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey:
DKVSUQWCZQBWCP-QAGGRKNESA-N

Cite this record

CBID:160629 http://www.chembase.cn/molecule-160629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6,8-triene-5,14-dione
IUPAC Traditional name
1,4,6-androstatrien-3,17-dione
Synonyms
Androsta-1,4,6-triene-3,17-dione
CAS Number
633-35-2
PubChem SID
162254764
PubChem CID
104880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637530 external link Add to cart
PubChem 104880 external link
Data Source Data ID Price
TRC
A637530 external link Add to cart Please log in.
Data Source Data ID
PubChem 104880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.911358  H Acceptors
H Donor LogD (pH = 5.5) 3.564853 
LogD (pH = 7.4) 3.564853  Log P 3.564853 
Molar Refractivity 85.8174 cm3 Polarizability 32.23316 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Brownish Yellow Solid expand Show data source
Melting Point
153-156°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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