Mrv0541 05061306392D          

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    1.6670   20.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   19.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   20.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0271   22.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8104   19.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8711   22.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1831   23.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   20.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5355   21.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9538   20.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6347   26.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509   20.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027047

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H68O5/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3

> <INCHI_KEY>
UXILAQXAZFVOFT-UHFFFAOYSA-N

> <FORMULA>
C37H68O5

> <MOLECULAR_WEIGHT>
592.9328

> <EXACT_MASS>
592.506675286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
77.66870305855937

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.41

> <JCHEM_LOGP>
11.368829022000002

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.432474809215588

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873469726094928

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148664983209411

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
175.2062

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{13-hydroxy-13-[5-(1-hydroxypentadecyl)oxolan-2-yl]tridecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
cis-Uvariamicin IB

$$$$