Mrv0541 02241210202D          

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M  END
> <DATABASE_ID>
CHEM032398

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC\C(C)=C\COC1=CC=C(\C=C\C(=O)OC(CC\C(C)=C\COC2=CC=C3C=CC(=O)OC3=C2)C(C)(C)O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O8/c1-26(2)8-7-9-27(3)20-22-43-31-15-11-29(33(39)24-31)13-18-37(41)46-35(38(5,6)42)17-10-28(4)21-23-44-32-16-12-30-14-19-36(40)45-34(30)25-32/h8,11-16,18-21,24-25,35,39,42H,7,9-10,17,22-23H2,1-6H3/b18-13+,27-20+,28-21+

> <INCHI_KEY>
GHUBHRMKAZWBIH-IPXVTYHMSA-N

> <FORMULA>
C38H46O8

> <MOLECULAR_WEIGHT>
630.767

> <EXACT_MASS>
630.319268448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
73.01251257747367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxo-2H-chromen-7-yl)oxy]oct-6-en-3-yl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
8.099824399000003

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.301665949251557

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.11978720356612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.104252563474242

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
184.21280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-2-hydroxy-2,6-dimethyl-8-[(2-oxochromen-7-yl)oxy]oct-6-en-3-yl (2E)-3-(4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-6'-O-(4-Geranyloxy-2-hydroxycinnamoyl)-marmin

> <CAS>
142628-36-2

$$$$