Mrv0541 02241217442D          

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M  END
> <DATABASE_ID>
CHEM028361

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O17/c1-18-9-12-45(55-17-18)19(2)30-28(62-45)14-25-23-8-7-22-13-27(26(47)15-44(22,6)24(23)10-11-43(25,30)5)58-42-39(61-41-36(53)34(51)32(49)21(4)57-41)37(54)38(29(16-46)59-42)60-40-35(52)33(50)31(48)20(3)56-40/h18-42,46-54H,7-17H2,1-6H3

> <INCHI_KEY>
PTMUTMGEBGQTEJ-UHFFFAOYSA-N

> <FORMULA>
C45H74O17

> <MOLECULAR_WEIGHT>
887.0589

> <EXACT_MASS>
886.492600942

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
95.61340033610782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
1.0392943246666673

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.368966712896913

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.882395748061915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159232120574881

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
214.9299000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tuberoside D

> <CAS>
234771-06-3

$$$$