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115321-98-7 molecular structure
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2-[(1S,2R,8S,10S,11S,14R,15S)-14-hydroxy-2,8,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

ChemBase ID: 174233
Molecular Formular: C24H30O6
Molecular Mass: 414.4914
Monoisotopic Mass: 414.20423868
SMILES and InChIs

SMILES:
C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](CC1=O)([C@](CC2)(C(=O)COC(=O)C)O)C)C
Canonical SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C
InChI:
InChI=1S/C24H30O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,21,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,21+,22-,23-,24-/m0/s1
InChIKey:
KMSUNGHJCVAKKC-CEDBDYPOSA-N

Cite this record

CBID:174233 http://www.chembase.cn/molecule-174233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,8S,10S,11S,14R,15S)-14-hydroxy-2,8,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
2-[(1S,2R,8S,10S,11S,14R,15S)-14-hydroxy-2,8,15-trimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
Synonyms
(6α)-21-(acetyloxy)-17-hydroxy-6-methylpregna-1,4-diene-3,11,20-trione
17,21-Dihydroxy-6α-methylpregna-1,4-diene-3,11,20-trione 21-Acetate
6α-Methyl Prednisone 21-Acetate
CAS Number
115321-98-7
PubChem SID
164230143
PubChem CID
29984347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326035 external link Add to cart
PubChem 29984347 external link
Data Source Data ID Price
TRC
M326035 external link Add to cart Please log in.
Data Source Data ID
PubChem 29984347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.601158  H Acceptors
H Donor LogD (pH = 5.5) 2.3866487 
LogD (pH = 7.4) 2.386646  Log P 2.3866487 
Molar Refractivity 111.2682 cm3 Polarizability 43.176544 Å3
Polar Surface Area 97.74 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
Tetrahydrofuran expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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