Mrv0541 05061304472D          

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M  END
> <DATABASE_ID>
CHEM023176

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CC(C)OC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-35(23)31-20-32(59-42-39(55-12)30(53-10)19-25(3)57-42)41(58-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)26(4)36(62-46)27(5)37-40(56-13)38(54-11)28(6)47(52,63-37)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)

> <INCHI_KEY>
VVYPHUVLJAPZHM-UHFFFAOYSA-N

> <FORMULA>
C47H80O17

> <MOLECULAR_WEIGHT>
917.1279

> <EXACT_MASS>
916.539551134

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
99.20830167817522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
4.563164070666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.601708936684355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007434245488882

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9289581892304097

> <JCHEM_POLAR_SURFACE_AREA>
208.74999999999994

> <JCHEM_REFRACTIVITY>
227.6953

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{1-[2-(5-{3-[(3,4-dimethoxy-6-methyloxan-2-yl)oxy]-5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)oxolan-2-yl}-5-methyloxolan-2-yl)-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl}-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Maduramicin

> <CAS>
79356-08-4

$$$$