Mrv0541 05061304472D          

 28 30  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5757    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0454    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 13  2  0  0  0  0
 17  2  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 14  1  0  0  0  0
 27 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023215

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CCC1C(=C)CCC(O)C1(C)C)=C\COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/b16-13-

> <INCHI_KEY>
XXKXCRGLMFAXTK-SSZFMOIBSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.4926

> <EXACT_MASS>
382.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.26043917029807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2Z)-5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
4.773268057666667

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.57570025460736

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7973515837186661

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
112.34769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2Z)-5-(3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpent-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Farnesiferol B

> <CAS>
54990-68-0

$$$$