Mrv0541 02241212532D          

 45 47  0  0  0  0            999 V2000
   -3.8195  -10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -9.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984  -10.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -9.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773   -9.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -9.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439   -9.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -9.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -9.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -9.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861   -9.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723  -10.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535   -8.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2231   -8.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -9.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -8.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -7.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -8.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176   -8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330   -9.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -9.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387   -9.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8988  -10.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663  -10.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800  -11.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475  -12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612  -12.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7287  -13.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424  -14.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099  -14.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236  -15.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911  -15.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8048  -16.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0512  -17.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4723  -17.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3860  -18.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9991  -18.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6636  -19.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0761  -20.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431  -19.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6716  -18.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9179  -18.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451  -10.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  0  0  0  0
  7  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
 11 12  1  0  0  0  0
 11 13  1  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  0  0  0  0
 13 17  1  0  0  0  0
 16 18  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
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025401

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCC(O)C1CCC(O1)C1CCC(O1)C(O)C(O)CCCCCCCCCC(O)CC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-6-7-10-13-16-19-30(39)32-21-22-33(44-32)34-23-24-35(45-34)36(41)31(40)20-17-14-11-8-9-12-15-18-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

> <INCHI_KEY>
HCDACRMLTKJUNU-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
78.62234765948853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-(2,12,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
7.607288326333333

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.099916621811726

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.129374051535017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174217

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
177.7581

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-(2,12,13-trihydroxy-13-{5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl}tridecyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
14-Hydroxy-25-desoxyrollinicin

$$$$