Mrv0541 05061309042D          

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M  END
> <DATABASE_ID>
CHEM030072

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2C=CC3C4(C)CC(O)C(C(C)(O)C(O)\C=C\C(C)(C)O)C4(C)CC(=O)C3(C)C2=CC(O)=C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O17/c1-17-18-8-9-24-38(4)13-21(44)34(41(7,54)25(45)10-11-37(2,3)53)39(38,5)14-26(46)40(24,6)19(18)12-20(43)33(17)58-36-32(52)30(50)28(48)23(57-36)16-55-35-31(51)29(49)27(47)22(15-42)56-35/h8-12,21-25,27-32,34-36,42-45,47-54H,13-16H2,1-7H3/b11-10+

> <INCHI_KEY>
ASSSZPRIMUKILU-ZHACJKMWSA-N

> <FORMULA>
C41H60O17

> <MOLECULAR_WEIGHT>
824.9049

> <EXACT_MASS>
824.383050494

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
85.1531886456089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,13-dihydroxy-1,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-[(4E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-17-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-1.3717394936666667

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.900794058337656

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896928501278904

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4055385998188292

> <JCHEM_POLAR_SURFACE_AREA>
296.75000000000006

> <JCHEM_REFRACTIVITY>
204.63880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,13-dihydroxy-1,6,11,15-tetramethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-14-[(4E)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6,8-tetraen-17-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6,7-Didehydrofevicordin F 3-[glucosyl-(1->6)-glucoside]

> <CAS>
178062-90-3

$$$$