Mrv1572004091621302D          

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M  END
> <DATABASE_ID>
DB00337

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC[C@H](Cl)[C@@H](C1)OC)\C=C(/C)[C@@]1([H])OC(=O)[C@]2([H])CCCCN2C(=O)C(=O)[C@]2(O)O[C@@]([H])([C@H](C[C@H]2C)OC)[C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC)C(=O)C[C@H](O)[C@H]1C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1

> <INCHI_KEY>
KASDHRXLYQOAKZ-XDSKOBMDSA-N

> <FORMULA>
C43H68ClNO11

> <MOLECULAR_WEIGHT>
810.46

> <EXACT_MASS>
809.4480897

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.79328869090864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0⁴,⁹]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
6.808131370666668

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.66327647637415

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955625146449202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9370881455248625

> <JCHEM_POLAR_SURFACE_AREA>
158.12999999999997

> <JCHEM_REFRACTIVITY>
214.02620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sdz-asm 981

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00337

> <SECONDARY_ACCESSION_NUMBERS>
APRD01182

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pimecrolimus

> <SYNONYMS>
33-Epi-chloro-33-desoxyascomycin; Pimecrolimus; Pimecrolimusum

> <PRODUCTS>
Elidel; Pimecrolimus

> <INTERNATIONAL_BRANDS>
Aregen; Rizan

$$$$