Mrv1718003261822402D          

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M  END
> <DATABASE_ID>
DB03021

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=C([H])C([H])(C)C([H])(OC(C)=O)[C@]([H])(C)C(=O)CC[C@]([H])(C)[C@]([H])(C[C@]1([H])OC(=O)C[C@@]([H])(O)CCCC(=O)C[C@]([H])(C)C2=COC(=N2)C2=COC(=N2)C2=COC(=N2)\C([H])=C([H])\C[C@]([H])(OC)[C@@]1([H])C)OC)N(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18?/t27-,28?,29-,30+,31+,34-,39-,40-,41-,44?/m0/s1

> <INCHI_KEY>
DIOFXPZEAVIPDB-GSMFZUCRSA-N

> <FORMULA>
C46H66N4O13

> <MOLECULAR_WEIGHT>
883.0352

> <EXACT_MASS>
882.462638218

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
94.71921092624656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.081796094666665

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.049205267220763

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.034383603451168

> <JCHEM_PKA_STRONGEST_BASIC>
4.355351569470373

> <JCHEM_POLAR_SURFACE_AREA>
226.98999999999995

> <JCHEM_REFRACTIVITY>
251.66790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,9S,10S)-11-[(10S,16S,20S,21R,22S,24E)-16-hydroxy-22-methoxy-10,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-1-[(hydroxymethyl)(methyl)amino]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03021

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ulapualide A

$$$$