Mrv0541 02241210232D          

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M  END
> <DATABASE_ID>
CHEM032271

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\C)C1CC(=O)OCC1OC(OC23COC(C2COC3C2=CC=C(O)C(OC)=C2)C2=CC=C(O)C(OC)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H54O22/c1-5-20-21(22(39(54)57-4)14-60-40(20)64-41-35(52)33(50)31(48)28(13-44)62-41)12-30(47)58-16-29-32(49)34(51)36(53)42(63-29)65-43-17-61-37(18-6-8-24(45)26(10-18)55-2)23(43)15-59-38(43)19-7-9-25(46)27(11-19)56-3/h5-11,14,21,23,28-29,31-38,40-42,44-46,48-53H,12-13,15-17H2,1-4H3/b20-5+

> <INCHI_KEY>
URBPIXMUXQEKHZ-DENHBWNVSA-N

> <FORMULA>
C43H54O22

> <MOLECULAR_WEIGHT>
922.8757

> <EXACT_MASS>
922.310673412

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
89.6089177312261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-3-ethylidene-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-0.8192356440000006

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.204089159804727

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.606312747687273

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483799871248435

> <JCHEM_POLAR_SURFACE_AREA>
317.74

> <JCHEM_REFRACTIVITY>
215.02210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E)-4-{2-[(6-{[1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-2-oxoethyl}-5-ethylidene-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sambacolignoside

> <CAS>
114449-12-6

$$$$