Mrv0541 02241221212D          

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   23.4959  -19.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8538  -19.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.4959  -18.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.6916  -18.1542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024034

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CCC(=C)[C@@]1([H])[C@@]13OC(=O)C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1C=C[C@]2(CO)O3

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O10/c1-9-2-3-12-14(9)21-11(4-5-20(12,8-23)31-21)10(18(27)30-21)7-28-19-17(26)16(25)15(24)13(6-22)29-19/h4-5,12-17,19,22-26H,1-3,6-8H2/t12-,13+,14+,15+,16-,17+,19+,20+,21+/m0/s1

> <INCHI_KEY>
SNIHMWOCIZLGDD-YTPJEGOPSA-N

> <FORMULA>
C21H26O10

> <MOLECULAR_WEIGHT>
438.4251

> <EXACT_MASS>
438.152597052

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.689736463962674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.3628061296666663

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.170759985080188

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207018196229168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083553722092

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
103.31159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8S,9S,13S)-8-(hydroxymethyl)-12-methylidene-4-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-2,14-dioxatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]tetradeca-4,6-dien-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cichorioside K

> <CAS>
1086489-87-3

$$$$