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117048-56-3 molecular structure
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(2S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6,13-tetraen-5-one

ChemBase ID: 176912
Molecular Formular: C21H24O2
Molecular Mass: 308.41406
Monoisotopic Mass: 308.17763001
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1C2=CC[C@]2([C@H]1CC=C2C(=O)C)C)C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC=C2C(=O)C)C)C
InChI:
InChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16-,18-,20-,21+/m0/s1
InChIKey:
DNUWMYUNKVSEGO-BVPXEZJJSA-N

Cite this record

CBID:176912 http://www.chembase.cn/molecule-176912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6,13-tetraen-5-one
IUPAC Traditional name
(2S,10S,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6,13-tetraen-5-one
Synonyms
1,4,9(11),16-Tetraenepregna-3,20-dione
Pregna-1,4,9(11),16-tetraene-3,20-dione
CAS Number
117048-56-3
PubChem SID
164232822
PubChem CID
57116131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P712550 external link Add to cart
PubChem 57116131 external link
Data Source Data ID Price
TRC
P712550 external link Add to cart Please log in.
Data Source Data ID
PubChem 57116131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.294018  H Acceptors
H Donor LogD (pH = 5.5) 3.591236 
LogD (pH = 7.4) 3.591236  Log P 3.591236 
Molar Refractivity 95.5245 cm3 Polarizability 35.68348 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
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
195-198°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P712550 external link
Intermediate in the preparation of Methasone derivatives.

REFERENCES

REFERENCES

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  • • Zhang, B., et al.: Steroids, 72, 60 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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