Mrv0541 05061312182D          

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M  END
> <DATABASE_ID>
CHEM034132

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(\C)C(=O)OC1CCC2CC3OC(=O)C(C)=C3C(OC(=O)C(\C)=C/C)C2(C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-8-13(3)22(26)29-18-11-10-17-12-19-20(15(5)24(28)30-19)21(25(17,7)16(18)6)31-23(27)14(4)9-2/h8-9,16-19,21H,10-12H2,1-7H3/b13-8-,14-9-

> <INCHI_KEY>
GNUFDZISEWLEOG-QKPPEBSVSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.5339

> <EXACT_MASS>
430.23553882

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57027349838981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.724189433333334

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240815006037263

> <JCHEM_PKA_STRONGEST_BASIC>
-6.391593324497658

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
117.76239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4a,5-trimethyl-6-{[(2Z)-2-methylbut-2-enoyl]oxy}-2-oxo-4H,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3b,6b-Diangeloyloxy-7(11)-eremophilen-12,8b-olide

> <CAS>
149475-47-8

$$$$