Mrv0541 05061310312D          

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M  END
> <DATABASE_ID>
CHEM031898

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+

> <INCHI_KEY>
QIOMMMCQFIBVKA-MHWRWJLKSA-N

> <FORMULA>
C32H54O13

> <MOLECULAR_WEIGHT>
646.7634

> <EXACT_MASS>
646.356441814

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
69.6439903009477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-hydroxy-1,4a-dimethyl-5-[(3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.8939430686666677

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430808313340098

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909710908915448

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413100513

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999995

> <JCHEM_REFRACTIVITY>
160.17060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-hydroxy-1,4a-dimethyl-5-[(3E)-3-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pent-3-en-1-yl]-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Goshonoside F5

> <CAS>
90851-28-8

$$$$