Mrv1572004221606162D          

 54 54  0  0  1  0            999 V2000
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    0.5167   -4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1320   -3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    0.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070   -3.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7195   -2.1302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2906    1.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7195   -1.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3870   -2.6151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 53  1  1  0  0  0
 34 54  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019959

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@](C)(Cl)[C@@]([H])(N=C(O)[C@]1([H])C[C@@]([H])(CCC)CN1C)[C@@]1([H])O[C@]([H])(SC)[C@]([H])(OC(=O)CCCCCCCCCCCCCCC)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+;/m0./s1

> <INCHI_KEY>
GTNDZRUWKHDICY-DJHAJVGHSA-N

> <FORMULA>
C34H64Cl2N2O6S

> <MOLECULAR_WEIGHT>
699.85

> <EXACT_MASS>
698.3862144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.71504631626365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-5-(hexadecanoyloxy)-3,4-dihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboximidic acid hydrochloride

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
6.111470295279539

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.752066138132278

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.014070214441834

> <JCHEM_PKA_STRONGEST_BASIC>
7.982257307362854

> <JCHEM_POLAR_SURFACE_AREA>
111.82000000000002

> <JCHEM_REFRACTIVITY>
179.83040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-5-(hexadecanoyloxy)-3,4-dihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboximidic acid hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Clindamycin palmitate hydrochloride

> <CAS>
25507-04-4

$$$$