Mrv0541 05061308132D          

 35 39  0  0  0  0            999 V2000
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   -0.7678   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997   -1.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517   -0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -0.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6040    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -2.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5700    3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2171   -3.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9316   -2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029020

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C1CC(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC234)C2=COC=C2)C1(C)C(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)

> <INCHI_KEY>
OZOFRBKHLATMMU-UHFFFAOYSA-N

> <FORMULA>
C26H34O9

> <MOLECULAR_WEIGHT>
490.5428

> <EXACT_MASS>
490.220282686

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.80201998616127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.9117876006666648

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.527929761269608

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.137843125710504

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854693343267636

> <JCHEM_POLAR_SURFACE_AREA>
146.79999999999998

> <JCHEM_REFRACTIVITY>
119.94679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Deacetylnomilinic acid

> <CAS>
35930-21-3

$$$$