Mrv1572004221603082D          

 35 39  0  0  1  0            999 V2000
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   -2.1308    1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283    1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8310    2.3769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8083    1.0475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1452    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    2.5090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6496    1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1396    1.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3213    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1443    0.9781    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM016433

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=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)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1

> <INCHI_KEY>
YNDXUCZADRHECN-JNQJZLCISA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.504

> <EXACT_MASS>
434.210466881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.815392888647956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.9441178619999984

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.014550623805928

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.401961359021339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3320861860885884

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.58979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nasacort AQ

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triamcinolone acetonide

> <CAS>
76-25-5

> <SYNONYMS>
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one

$$$$