Mrv0541 05061312022D          

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M  END
> <DATABASE_ID>
CHEM033829

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CC2=C(OC1C1=CC(O)=CC(O)=C1)C1=C(OC3(OC4=C(C1C3O)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H24O11/c31-14-3-1-13(2-4-14)30-29(38)26(24-20(36)8-17(34)9-22(24)40-30)25-23(41-30)11-19(35)18-10-21(37)27(39-28(18)25)12-5-15(32)7-16(33)6-12/h1-9,11,21,26-27,29,31-38H,10H2

> <INCHI_KEY>
FCJSPNBYCRWDHZ-UHFFFAOYSA-N

> <FORMULA>
C30H24O11

> <MOLECULAR_WEIGHT>
560.505

> <EXACT_MASS>
560.13186161

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
55.61377444735812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.8940974183333332

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.146725673009716

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.701489346631197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.307130667303027

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
142.21540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,5-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S,2'R,3S,3'R,4S)-3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,3',5,5',7-pentahydroxyflavan

> <CAS>
148843-32-7

$$$$