Mrv1902 03121922312D          

 58 62  0  0  0  0            999 V2000
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    2.6612   -2.2847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11432

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@](O)(CC)[C@H](C)O1)[C@]1(C)CC[C@]2(O1)O[C@@]1(O[C@]([H])([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@]3([H])O[C@@]([H])([C@@H](CC)C(O)=O)[C@@H](C)C[C@@H]3C)[C@@H](C)C[C@H]1C)C=C[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1

> <INCHI_KEY>
VHKXXVVRRDYCIK-CWCPJSEDSA-N

> <FORMULA>
C43H72O11

> <MOLECULAR_WEIGHT>
765.038

> <EXACT_MASS>
764.507463138

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
85.69351344750483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,3S,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]butanoic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
7.876819573333334

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.792016161416017

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.497462203863578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0374300232770617

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
204.53790000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,3S,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11432

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Narasin

> <SYNONYMS>
Narasin; Narasin A; Narasine; Narasino; Narasinum

> <INTERNATIONAL_BRANDS>
Monteban (veterinary)

$$$$