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83873-17-0 molecular structure
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(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl acetate

ChemBase ID: 168117
Molecular Formular: C24H30O5
Molecular Mass: 398.492
Monoisotopic Mass: 398.20932406
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)[C@H](C[C@@H]1[C@]32[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)C)OC(=O)C)C)O3)C)C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
InChI:
InChI=1S/C24H30O5/c1-13-10-19-17-7-9-23(14(2)25,28-15(3)26)22(17,5)12-20-24(19,29-20)21(4)8-6-16(27)11-18(13)21/h6,8,11,13,17,19-20H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24+/m0/s1
InChIKey:
FNGSLGMFTHFCNV-YKXVNNMCSA-N

Cite this record

CBID:168117 http://www.chembase.cn/molecule-168117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl acetate
IUPAC Traditional name
(1S,2S,8S,10S,11S,14R,15S,17S)-14-acetyl-2,8,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl acetate
Synonyms
(6α,9β,11β)-17-(Acetyloxy)-9,11-epoxy-6-methylpregna-1,4-diene-3,20-dione
(9β,11β)-Epoxy Fluorometholone Acetate
CAS Number
83873-17-0
PubChem SID
162262249
PubChem CID
71316376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E589215 external link Add to cart
PubChem 71316376 external link
Data Source Data ID Price
TRC
E589215 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.764198  H Acceptors
H Donor LogD (pH = 5.5) 3.1326013 
LogD (pH = 7.4) 3.1326013  Log P 3.1326013 
Molar Refractivity 108.2012 cm3 Polarizability 42.425423 Å3
Polar Surface Area 72.97 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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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E589215 external link
An impurity of Fluorometholone Acetate (F593150).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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