Mrv0541 02241218142D          

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M  END
> <DATABASE_ID>
CHEM023344

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(O)C56O)C3(C)CCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-21,26-29H,6-11H2,1-4H3

> <INCHI_KEY>
YUCYEVHMFBEBSC-UHFFFAOYSA-N

> <FORMULA>
C25H36O6

> <MOLECULAR_WEIGHT>
432.5497

> <EXACT_MASS>
432.251188884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49986820118179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-diene-18,19,20,22-tetrol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
1.289339268666666

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.275155864529122

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.511551549157836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.550272184927371

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
114.49199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-diene-18,19,20,22-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erinacine E

> <CAS>
178120-47-3

> <SYNONYMS>
Erinacine F

$$$$