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4258-83-7 molecular structure
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2-oxo-2-[(2S,10S,11S,13R,15S)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]ethyl acetate

ChemBase ID: 159412
Molecular Formular: C24H30O4
Molecular Mass: 382.4926
Monoisotopic Mass: 382.21440944
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@H](C2C(=O)COC(=O)C)C)C)C
Canonical SMILES:
CC(=O)OCC(=O)C1[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI:
InChI=1S/C24H30O4/c1-14-11-20-18-6-5-16-12-17(26)7-9-23(16,3)19(18)8-10-24(20,4)22(14)21(27)13-28-15(2)25/h7-9,12,14,18,20,22H,5-6,10-11,13H2,1-4H3/t14-,18-,20+,22?,23+,24+/m1/s1
InChIKey:
SZOCJNYVWVFBFU-UWDGVYLJSA-N

Cite this record

CBID:159412 http://www.chembase.cn/molecule-159412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2-[(2S,10S,11S,13R,15S)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]ethyl acetate
IUPAC Traditional name
2-oxo-2-[(2S,10S,11S,13R,15S)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl]ethyl acetate
Synonyms
21-Acetoxy-16α-methylpregna-1,4,9-(11)-triene-3,20-dione
(16α)-21-(Acetyloxy)-16-methyl-pregna-1,4,9(11)-triene-3,20-dione
CAS Number
4258-83-7
PubChem SID
162253547
PubChem CID
71312968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A187425 external link Add to cart
PubChem 71312968 external link
Data Source Data ID Price
TRC
A187425 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.122784  H Acceptors
H Donor LogD (pH = 5.5) 3.6517448 
LogD (pH = 7.4) 3.6517448  Log P 3.6517448 
Molar Refractivity 110.0509 cm3 Polarizability 42.202415 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A187425 external link
Used in the preparation of amino steroids useful in the treatment of neurological disorders.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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