Mrv2304 04252420362D          

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M  END
> <DATABASE_ID>
DB18738

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34F2O7/c1-24(2)36-22-11-16-17-10-19(29)18-9-15(31)7-8-25(18,3)27(17,30)20(32)12-26(16,4)28(22,37-24)21(33)13-35-23(34)14-5-6-14/h7-9,14,16-17,19-20,22,32H,5-6,10-13H2,1-4H3/t16-,17-,19+,20+,22-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
TZBDXWBBMOEVPI-XBQQDWOSSA-N

> <FORMULA>
C28H34F2O7

> <MOLECULAR_WEIGHT>
520.57

> <EXACT_MASS>
520.227259761

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004791383701606843

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22238234299057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl cyclopropanecarboxylate

> <JCHEM_LOGP>
2.8253202019999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.723614260417682

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.60003528098713

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393571821166647

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000002

> <JCHEM_REFRACTIVITY>
127.96389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxoethyl cyclopropanecarboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18738

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ciprocinonide

> <SYNONYMS>
6.alpha.,9-difluoro-11.beta.,16.alpha.,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone, 21-cyclopropanecarboxylate; 6α,9-Difluoro-11β,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone, 21-cyclopropanecarboxylate; Pregna-1,4-diene-3,20-dione, 21-((cyclopropylcarbonyl)oxy)-6,9-difluoro-11-hydroxy-16,17-((1-methylethylidene)bis(oxy))-, (6.alpha.,11.beta.,16.alpha.)-

> <PRODUCTS>
Trisyn

$$$$