Mrv0541 05061306122D          

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   13.8686   17.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6934   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5500   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4556   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8845   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   17.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   18.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3122   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7045   18.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   16.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   16.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0279   16.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4715   17.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287   17.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8440   16.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   17.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
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  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026710

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-14-17-20-31(37)32-23-24-34(41-32)33-22-21-30(40-33)19-16-13-11-12-15-18-29(36)26-28-25-27(2)39-35(28)38/h25,27,29-34,36-37H,3-24,26H2,1-2H3

> <INCHI_KEY>
KVJOKNWVKJJSNO-UHFFFAOYSA-N

> <FORMULA>
C35H62O6

> <MOLECULAR_WEIGHT>
578.8632

> <EXACT_MASS>
578.454639716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.55248395689526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
8.867958210333335

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903211827006238

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.10996420234778

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022871174243

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
165.83309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-9-{5-[5-(1-hydroxytridecyl)oxolan-2-yl]oxolan-2-yl}nonyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rollidecin C

> <CAS>
200703-16-8

$$$$