Mrv1909 05252021462D          

 57 61  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBMET03137

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(CO[C@]1(C)C[C@@H](C)C(=O)[C@H](CO)[C@H]2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](NC)[C@H]1O)=C([H])C1=CC2=C(C=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H57N3O11/c1-9-31-41(7)35(44-39(50)55-41)28(21-45)32(46)22(2)19-40(6,51-16-12-13-26-18-27-14-10-11-15-29(27)43-20-26)36(24(4)33(47)25(5)37(49)53-31)54-38-34(48)30(42-8)17-23(3)52-38/h10-15,18,20,22-25,28,30-31,34-36,38,42,45,48H,9,16-17,19,21H2,1-8H3,(H,44,50)/t22-,23-,24+,25-,28+,30+,31-,34-,35-,36-,38+,40-,41-/m1/s1

> <INCHI_KEY>
KEGHYEZZODGOQI-AMFQFYRKSA-N

> <FORMULA>
C41H57N3O11

> <MOLECULAR_WEIGHT>
767.917

> <EXACT_MASS>
767.399309667

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9854938679425713

> <JCHEM_AVERAGE_POLARIZABILITY>
82.99222020914247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,4R,7R,9R,10R,11R,13R,15S,15aR)-4-ethyl-10-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-15-(hydroxymethyl)-3a,7,9,11,13-pentamethyl-11-{[3-(quinolin-3-yl)prop-2-en-1-yl]oxy}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <JCHEM_LOGP>
3.6876926667899443

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.273453873887997

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.844940729378406

> <JCHEM_PKA_STRONGEST_BASIC>
9.695466932062525

> <JCHEM_POLAR_SURFACE_AREA>
191.83999999999997

> <JCHEM_REFRACTIVITY>
201.0615

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-ethyl-10-{[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3a,7,9,11,13,15-hexamethyl-11-{[3-(quinolin-3-yl)prop-2-en-1-yl]oxy}-octahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03137

> <NAME>
10-hydroxy-N-desmethyl cethromycin

$$$$