Mrv0541 05061305282D          

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M  END
> <DATABASE_ID>
CHEM024748

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CCC(C)(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O13/c1-6-32(5,15-9-13-19(3)11-7-10-18(2)12-8-14-20(4)29(40)41)45-31-28(26(38)24(36)22(17-34)43-31)44-30-27(39)25(37)23(35)21(16-33)42-30/h6,10,13-14,21-28,30-31,33-39H,1,7-9,11-12,15-17H2,2-5H3,(H,40,41)/b18-10+,19-13+,20-14+

> <INCHI_KEY>
JZULENLOKOXFRW-MZKRGWHTSA-N

> <FORMULA>
C32H52O13

> <MOLECULAR_WEIGHT>
644.7475

> <EXACT_MASS>
644.34079175

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
69.47392276596847

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.6169423103333336

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.08984626097013

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.071157641366172

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687362

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
164.35560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E)-14-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Capsianoside IV

> <CAS>
121924-05-8

$$$$