Mrv1572004261603052D          

 50 54  0  0  0  0            999 V2000
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    3.6606    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6490   -0.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1456    0.2044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9282   -1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1473   -4.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032535

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CO)(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@]([H])(O)[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=O)O[C@]1([H])[C@]([H])(O)C3=C(O)C(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m0/s1

> <INCHI_KEY>
TXPZOUVETLGUPE-PGWYNVSGSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.455

> <EXACT_MASS>
634.080613868

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.63929985650958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S)-1-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.10876671966666678

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.896596884582953

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.37302559297596

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3562552153385115

> <JCHEM_POLAR_SURFACE_AREA>
321.66

> <JCHEM_REFRACTIVITY>
143.0007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S)-1-[(14R,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0⁵,¹⁸.0⁶,¹¹]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-1,3-dihydroxypropan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Punicacortein A

> <CAS>
103488-35-3

$$$$