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2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
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ChemBase ID:
312792
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Molecular Formular:
C28H37ClO7
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Molecular Mass:
521.04218
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Monoisotopic Mass:
520.2227812
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SMILES and InChIs
SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)COC(=O)CC)OC(=O)CC)C)C)O)Cl)C
Canonical SMILES:
CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC
InChI:
InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKey:
KUVIULQEHSCUHY-XYWKZLDCSA-N
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Cite this record
CBID:312792 http://www.chembase.cn/molecule-312792.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
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IUPAC Traditional name
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Synonyms
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Beclometasone dipropionate
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Beclomethasone dipropionate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.850513
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.4283924
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LogD (pH = 7.4)
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4.428392
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Log P
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4.4283924
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Molar Refractivity
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134.7928 cm3
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Polarizability
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53.09888 Å3
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Polar Surface Area
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106.97 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Others
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent