Mrv0541 02241210212D          

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M  END
> <DATABASE_ID>
CHEM029369

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(O)COC2OC2C(O)C(O)C(OC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(CC(=O)C5(C)CCC43C)C(O)=O)C2(C)CO)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O19/c1-20-28(51)30(53)33(56)38(62-20)65-35-29(52)23(49)18-61-39(35)66-36-32(55)31(54)34(37(57)58)64-40(36)63-27-11-12-44(4)24(45(27,5)19-48)10-13-47(7)25(44)9-8-21-22-16-42(2,41(59)60)17-26(50)43(22,3)14-15-46(21,47)6/h8,20,22-25,27-36,38-40,48-49,51-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)

> <INCHI_KEY>
SQDFOCSKXIUZKC-UHFFFAOYSA-N

> <FORMULA>
C47H72O19

> <MOLECULAR_WEIGHT>
941.0632

> <EXACT_MASS>
940.466780122

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
98.98891942686853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.331791425000001

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.473422543247291

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3288050273761804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029823255

> <JCHEM_POLAR_SURFACE_AREA>
308.89

> <JCHEM_REFRACTIVITY>
225.69350000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy}-5-({4,5-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Melilotussaponin O2

> <CAS>
263398-47-6

$$$$