Mrv1572004251600512D          

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M  END
> <DATABASE_ID>
CHEM005207

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC(C)(O)C=C.O=C1OC2=CC=CC=C2C=C1.CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O.C10H18O.C9H6O2/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6;1-5-10(4,11)8-6-7-9(2)3;10-9-6-5-7-3-1-2-4-8(7)11-9/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3;5,7,11H,1,6,8H2,2-4H3;1-6H

> <INCHI_KEY>
AFBLPSQBMANJHO-UHFFFAOYSA-N

> <FORMULA>
C48H74O4

> <MOLECULAR_WEIGHT>
715.116

> <EXACT_MASS>
714.558710863

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
53.726436282366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol; 2H-chromen-2-one; 3,7-dimethylocta-1,6-dien-3-ol

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
7.844476792000004

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.76609999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coumarin; linalool, (+-)-; stigmast-5-EN-3-ol, (3β)-

> <JCHEM_VEBER_RULE>
1

> <NAME>
CORIANDER (CORIANDRUM SATIVUM L.)

> <CAS>
977007-81-0

$$$$