Mrv0541 05061309232D          

 36 37  0  0  0  0            999 V2000
   10.1890    4.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4333    6.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    5.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0429   -1.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772   -4.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1746    8.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5373    7.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9025    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7592    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7395    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3295   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548    8.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6778    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5963    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5148    5.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727    0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2116    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0260    6.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2508    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1301    8.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8210    4.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8407    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    6.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8436    6.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182   -1.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5772   -3.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6188    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8627   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7621    7.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4502   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2916   -2.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822   -1.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -2.8761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 22 21  2  0  0  0  0
 23 13  1  0  0  0  0
 24  1  1  0  0  0  0
 24 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25  2  1  0  0  0  0
 25 15  2  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 17  2  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  0  0  0  0
 27 19  1  0  0  0  0
 28  5  1  0  0  0  0
 28 20  2  0  0  0  0
 29  6  1  0  0  0  0
 30 22  1  0  0  0  0
 30 27  2  0  0  0  0
 31 29  1  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 30  1  0  0  0  0
 33 28  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  2  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 36 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030537

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1OC1(O)C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O3/c1-24(16-11-17-26(3)21-22-30-27(4)19-13-23-32(30,7)8)14-9-10-15-25(2)18-12-20-28(5)33(35)31(36-33)29(6)34/h9-12,14-18,20-22,31,35H,13,19,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17-,28-20+

> <INCHI_KEY>
YDOUJCMZGQTKDH-WDNAESAISA-N

> <FORMULA>
C33H44O3

> <MOLECULAR_WEIGHT>
488.7007

> <EXACT_MASS>
488.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
60.5454581028626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl}ethan-1-one

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
7.650928117000001

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.209787590706885

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.652787219174357

> <JCHEM_PKA_STRONGEST_BASIC>
-4.493899944707224

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
161.06250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <NAME>
7',8'-Dihydro-8'-hydroxycitraniaxanthin

> <CAS>
15446-86-3

$$$$