Mrv1909 04102017572D          

 61 66  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET00999

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](OC)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H55NO14/c1-23-27(56-38(51)33(48)31(25-16-12-10-13-17-25)45-39(52)59-40(3,4)5)21-44(53)36(57-37(50)26-18-14-11-15-19-26)34-42(8,35(49)32(47)30(23)41(44,6)7)28(54-9)20-29-43(34,22-55-29)58-24(2)46/h10-19,27-29,31-34,36,47-48,53H,20-22H2,1-9H3,(H,45,52)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

> <INCHI_KEY>
CIHAXHLPSYZREI-BGKJQISDSA-N

> <FORMULA>
C44H55NO14

> <MOLECULAR_WEIGHT>
821.917

> <EXACT_MASS>
821.362255455

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.57435980247391e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
83.84601251202461

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,12-dihydroxy-9-methoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.559917458666666

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.688024153845166

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.902778437559238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5548320602759866

> <JCHEM_POLAR_SURFACE_AREA>
213.45

> <JCHEM_REFRACTIVITY>
208.65290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00999

> <NAME>
RPR123142

> <CAS_NUMBER>
1420767-25-4

> <UNII>
FX7R2617C2

$$$$