Mrv1533004181500592D          

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M  END
> <DATABASE_ID>
CHEM042684

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(C(C)O2)N(C)C)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3

> <INCHI_KEY>
ACTOXUHEUCPTEW-UHFFFAOYSA-N

> <FORMULA>
C43H74N2O14

> <MOLECULAR_WEIGHT>
843.065

> <EXACT_MASS>
842.514005071

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
92.24500398215275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.4961133790000014

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.123805187320517

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.533481415187062

> <JCHEM_PKA_STRONGEST_BASIC>
9.279546624831108

> <JCHEM_POLAR_SURFACE_AREA>
195.38

> <JCHEM_REFRACTIVITY>
219.2458

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-({5-[(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy]-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl}oxy)-10-{[5-(dimethylamino)-6-methyloxan-2-yl]oxy}-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Spiramycin

> <CAS>
8025-81-8

$$$$