Mrv0541 05061311192D          

 37 43  0  0  0  0            999 V2000
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    1.2747    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1936   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038   -1.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -1.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0900   -1.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6823   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4861   -0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3267    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
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 13  1  1  0  0  0  0
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 37 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033016

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(=O)OC2CC1(C)C1C3(O)C4C=CC5=CC=CC(=O)C5(C)C4CCC4(O)C(=O)OC2(C)C14OC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O9/c1-13-19(30)35-18-12-23(13,2)20-27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)21(31)36-25(18,4)28(20,26)37-22(27)32/h5-9,13,15-16,18,20,33-34H,10-12H2,1-4H3

> <INCHI_KEY>
NSFHPMKDYVTYOY-UHFFFAOYSA-N

> <FORMULA>
C28H30O9

> <MOLECULAR_WEIGHT>
510.5324

> <EXACT_MASS>
510.188982558

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.974616664400955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,19-dihydroxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10,12-triene-5,14,20,25-tetrone

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.629442255999999

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.915652125728812

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.112330319274799

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193602760756854

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
127.98549999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,19-dihydroxy-1,15,22,26-tetramethyl-4,21,24-trioxaheptacyclo[21.3.1.0²,⁶.0³,¹⁹.0³,²².0⁷,¹⁶.0¹⁰,¹⁵]heptacosa-8,10,12-triene-5,14,20,25-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
25,27-Dihydro-4,7-didehydro-7-deoxyphysalin A

> <CAS>
134434-71-2

$$$$