Mrv0541 02241208552D          

 45 47  0  0  0  0            999 V2000
   -4.5824    2.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824    2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -0.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983   -0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1847   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -2.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    1.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567    2.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    2.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421    3.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -0.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9555   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720   -4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -4.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 45  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027631

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(O)CCCC(O)C1CCC(O1)C(O)CCC(O)C1CCC(CCCCCCCCCC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3

> <INCHI_KEY>
HKIHGTSLUYNNHM-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
77.76210802022683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[9-(5-{4-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]-1,4-dihydroxybutyl}oxolan-2-yl)nonyl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
7.295473406333334

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.16652079177928

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.702711579074382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2737995827750352

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
178.06610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[9-(5-{4-[5-(1,5-dihydroxyundecyl)oxolan-2-yl]-1,4-dihydroxybutyl}oxolan-2-yl)nonyl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
12,15-cis-Squamostatin A

> <CAS>
129138-53-0

> <SYNONYMS>
Squamostatin A; Squamostatin B

$$$$