Mrv0541 05061305592D          

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M  END
> <DATABASE_ID>
CHEM026540

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O10/c1-33-25-18-11-8-15(24(25)36-26-23(32)22(31)21(30)20(13-27)35-26)4-2-3-5-16(28)9-6-14-7-10-17(29)19(12-14)34-18/h7-8,10-12,20-23,26-27,29-32H,2-6,9,13H2,1H3

> <INCHI_KEY>
RALVCBWUWHJOGL-UHFFFAOYSA-N

> <FORMULA>
C26H32O10

> <MOLECULAR_WEIGHT>
504.5263

> <EXACT_MASS>
504.199547244

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.24174766586586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-18-methoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.0474054723333333

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200061463379079

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399757126905072

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923561309846

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
126.79479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-18-methoxy-19-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Myricatomentoside I

> <CAS>
191999-61-8

$$$$