Mrv0541 05061305492D          

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M  END
> <DATABASE_ID>
CHEM025181

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(OC1=C2C=C(C(=O)OC2=C(OC2=C3C=C(C(=O)OC3=C(C3=C2C=CC(C)(C)O3)C(C)(C)C=C)C(C)(C)C=C)C2=C1C=CC(C)(C)O2)C(C)(C)C=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C48H54O8/c1-17-43(5,6)31-25-29-34(27-21-23-47(13,14)55-37(27)33(45(9,10)19-3)36(29)52-41(31)49)51-40-38-30(26-32(42(50)53-38)44(7,8)18-2)35(54-46(11,12)20-4)28-22-24-48(15,16)56-39(28)40/h17-26H,1-4H2,5-16H3

> <INCHI_KEY>
NBUQNPBZWAGFSQ-UHFFFAOYSA-N

> <FORMULA>
C48H54O8

> <MOLECULAR_WEIGHT>
758.9376

> <EXACT_MASS>
758.381868704

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
84.3317624461675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxo-2H,8H-pyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]-2H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
10.986906700333334

> <ALOGPS_LOGS>
-7.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.47295864831526

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000002

> <JCHEM_REFRACTIVITY>
225.31450000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)-8-oxopyrano[3,2-g]chromen-5-yl]oxy}-8,8-dimethyl-3-(2-methylbut-3-en-2-yl)-5-[(2-methylbut-3-en-2-yl)oxy]pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Marshdimerin

> <CAS>
192189-93-8

$$$$