Mrv0541 02241219012D          

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M  END
> <DATABASE_ID>
CHEM027806

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3

> <INCHI_KEY>
SUOQGZCCNGMYHT-UHFFFAOYSA-N

> <FORMULA>
C35H52O5

> <MOLECULAR_WEIGHT>
552.7844

> <EXACT_MASS>
552.381474774

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
65.24551690556483

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
8.157324218333335

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.098483836349654

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.30662316673914

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1020799591660566

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
165.52000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Furohyperforin

> <CAS>
219793-20-1

$$$$