Mrv0541 02241216092D          

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M  END
> <DATABASE_ID>
CHEM032361

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(C=O)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O3/c1-22(14-10-16-24(3)21-31)12-8-9-13-23(2)15-11-17-25(4)27-18-28-29(5,6)19-26(32)20-30(28,7)33-27/h8-18,21,26-27,32H,19-20H2,1-7H3/b9-8+,14-10+,15-11+,22-12+,23-13+,24-16-,25-17-

> <INCHI_KEY>
DFTUPAXJLNIGJB-UUVOACAKSA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.6368

> <EXACT_MASS>
448.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.96711951362139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenal

> <ALOGPS_LOGP>
6.73

> <JCHEM_LOGP>
5.399139331666667

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128958926789295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
147.01130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenal

> <JCHEM_VEBER_RULE>
0

> <NAME>
5,8-Epoxy-5,8-dihydro-3-hydroxy-8'-apo-b,y-carotenal

> <CAS>
54899-35-3

$$$$