Mrv0541 02251208062D          

 29 30  0  0  1  0            999 V2000
   11.7407  -13.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5657  -13.8199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9782  -13.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5657  -12.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9782  -11.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5657  -10.9621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7407  -10.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9782  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8032  -10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2157   -9.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0408   -9.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8032   -8.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9782  -14.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8032  -14.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2157  -15.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0408  -15.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6282  -15.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0408  -14.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7552  -14.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4697  -14.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1842  -14.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986  -14.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6132  -14.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986  -15.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6132  -15.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1842  -15.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1842  -16.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4697  -15.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7552  -15.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040933

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H](CCC[C@@H](C)CCC(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h16-18,26H,6-15H2,1-5H3,(H,27,28)/t17-,18+,25+/m0/s1

> <INCHI_KEY>
IITULCXNOMOXAH-YYULODDRSA-N

> <FORMULA>
C25H40O4

> <MOLECULAR_WEIGHT>
404.5827

> <EXACT_MASS>
404.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93518741593094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,8S)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
7.497897679333333

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.470462122847591

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.044404780703179

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852416276880013

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
118.24769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,8S)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundecanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
11'-Carboxy-gamma-chromanol

$$$$