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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
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ChemBase ID:
169148
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Molecular Formular:
C24H30O4
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Molecular Mass:
382.4926
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Monoisotopic Mass:
382.21440944
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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
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Cite this record
CBID:169148 http://www.chembase.cn/molecule-169148.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(6α)-17-(Acetyloxy)-6-methylpregna-1,4,9(11)-triene-3,20-dione
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Δ-9(11)-Fluorometholone Acetate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.787317
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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3.7215679
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LogD (pH = 7.4)
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3.7215679
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Log P
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3.7215679
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Molar Refractivity
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109.7487 cm3
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Polarizability
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42.202415 Å3
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Polar Surface Area
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60.44 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent