Mrv1572004261603102D          

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M  END
> <DATABASE_ID>
CHEM032605

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)52-7-18-25(45)28-29(34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9)55-33(51)11-6-17(40)24(44)27(47)20(11)19-10(32(50)54-28)5-16(39)23(43)26(19)46/h1-6,18,25,28-29,34-47H,7H2/t18-,25-,28+,29-,34-/m0/s1

> <INCHI_KEY>
WKPZPHSGAOCQCK-IZSCFIBWSA-N

> <FORMULA>
C34H26O22

> <MOLECULAR_WEIGHT>
786.56

> <EXACT_MASS>
786.091572477

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
70.46797161880778

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(10S,11S,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.679855862666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.799250033298405

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.339404986978074

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0537058552563865

> <JCHEM_POLAR_SURFACE_AREA>
377.42

> <JCHEM_REFRACTIVITY>
178.06040000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(10S,11S,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sanguiin H1

> <CAS>
82202-99-1

$$$$