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130145-14-1 molecular structure
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(2R,8S,10S,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl acetate

ChemBase ID: 169148
Molecular Formular: C24H30O4
Molecular Mass: 382.4926
Monoisotopic Mass: 382.21440944
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)[C@H](C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@]2(C(=O)C)OC(=O)C)C)C)C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)[C@@H](C)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C
InChI:
InChI=1S/C24H30O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h6-7,9,13-14,18,20H,8,10-12H2,1-5H3/t14-,18+,20-,22+,23-,24-/m0/s1
InChIKey:
KPGPDUKVGHPALY-MTCINIRFSA-N

Cite this record

CBID:169148 http://www.chembase.cn/molecule-169148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,8S,10S,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl acetate
IUPAC Traditional name
(2R,8S,10S,11S,14R,15S)-14-acetyl-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),3,6-trien-14-yl acetate
Synonyms
(6α)-17-(Acetyloxy)-6-methylpregna-1,4,9(11)-triene-3,20-dione
Δ-9(11)-Fluorometholone Acetate
CAS Number
130145-14-1
PubChem SID
162263280
PubChem CID
3083144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F593165 external link Add to cart
PubChem 3083144 external link
Data Source Data ID Price
TRC
F593165 external link Add to cart Please log in.
Data Source Data ID
PubChem 3083144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.787317  H Acceptors
H Donor LogD (pH = 5.5) 3.7215679 
LogD (pH = 7.4) 3.7215679  Log P 3.7215679 
Molar Refractivity 109.7487 cm3 Polarizability 42.202415 Å3
Polar Surface Area 60.44 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 - F593165 external link
An impurity of Fluorometholone Acetate (F583150).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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