Mrv0541 02241212192D          

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   -2.8124   -0.0456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5989   -1.1255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024037

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC(=O)[C@@H](C)[C@]1([H])[C@@H](O)C[C@@](C)(C=C)[C@@H]2\C(C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O8/c1-5-22(4)7-14(25)16-11(3)13(24)6-12(16)17(22)10(2)9-29-21-20(28)19(27)18(26)15(8-23)30-21/h5,9,11-12,14-21,23,25-28H,1,6-8H2,2-4H3/b10-9+/t11-,12+,14+,15-,16+,17-,18-,19+,20-,21-,22-/m1/s1

> <INCHI_KEY>
PBKSUDBCJRZUBN-SNLBVQBNSA-N

> <FORMULA>
C22H34O8

> <MOLECULAR_WEIGHT>
426.5006

> <EXACT_MASS>
426.225368064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07963031434697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aR,4R,5S,7S,7aR)-5-ethenyl-7-hydroxy-1,5-dimethyl-4-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]-octahydro-1H-inden-2-one

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.21564258833333316

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.188610570247402

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200299895858777

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8482754999600868

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
107.84589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,4R,5S,7S,7aR)-5-ethenyl-7-hydroxy-1,5-dimethyl-4-[(1E)-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}prop-1-en-2-yl]-hexahydro-1H-inden-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cichorioside N

> <CAS>
1086489-96-4

$$$$