Mrv1909 11242223222D          

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M  END
> <DATABASE_ID>
DB17202

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C(OC(=O)CCCCCCCCCCCCCCC)=C(OC(=O)CCCCCCCCCCCCCCC)C=C3)C3=C1C(CCN2C)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C49H77NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-45(51)53-44-36-35-41-39-43-47-40(37-38-50(43)3)31-30-32-42(47)48(41)49(44)54-46(52)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h30-32,35-36,43H,4-29,33-34,37-39H2,1-3H3/t43-/m1/s1

> <INCHI_KEY>
MAFITCMHQZUUQZ-VZUYHUTRSA-N

> <FORMULA>
C49H77NO4

> <MOLECULAR_WEIGHT>
744.158

> <EXACT_MASS>
743.585259963

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999754605404

> <JCHEM_AVERAGE_POLARIZABILITY>
97.06995149206878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R)-4-(hexadecanoyloxy)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-yl hexadecanoate

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
15.875790960333335

> <ALOGPS_LOGS>
-8.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.61013499526835

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
227.17089999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4-(hexadecanoyloxy)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17202

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Apomorphine palmitate

> <SYNONYMS>
Dihexadecanoylapomorphine; Dipalmitoyl apomorphine; Hexadecanoic acid, 5,6,6a,7-tetrahydro-6-methyl-4h-dibenzo(de,g)quinoline-10,11-diyl ester, (r)-

$$$$