Mrv2104 10252320002D
38 40 0 0 1 0 999 V2000
1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4790 -4.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
7 5 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
11 17 1 0 0 0 0
7 18 1 0 0 0 0
19 18 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 6 0 0 0
20 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
24 23 1 0 0 0 0
24 25 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
26 29 2 0 0 0 0
24 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
31 34 2 0 0 0 0
30 35 2 0 0 0 0
35 36 1 0 0 0 0
22 36 1 0 0 0 0
23 37 2 0 0 0 0
37 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332027
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)C[C@H]1\C(=C/C)[C@@H](OC[C@H]2O[C@@H](OCCC3=CC=C(O)C=C3)C(O)C(O)[C@@H]2O)OC=C1C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-4-16-17(11-20(28)33-2)18(24(32)34-3)12-36-25(16)37-13-19-21(29)22(30)23(31)26(38-19)35-10-9-14-5-7-15(27)8-6-14/h4-8,12,17,19,21-23,25-27,29-31H,9-11,13H2,1-3H3/b16-4+/t17-,19+,21+,22?,23?,25+,26+/m0/s1
> <INCHI_KEY>
YFEZMAFVLOOYIM-AQLCXSFQSA-N
> <FORMULA>
C26H34O12
> <MOLECULAR_WEIGHT>
538.546
> <EXACT_MASS>
538.205026535
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
53.912055324871744
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S,3E,4S)-3-ethylidene-4-(2-methoxy-2-oxoethyl)-2-{[(2R,3S,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <JCHEM_LOGP>
1.057967581000001
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.214330142515903
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.198014537588548
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648674500326004
> <JCHEM_POLAR_SURFACE_AREA>
170.44
> <JCHEM_REFRACTIVITY>
130.9885
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E,6S)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-{[(2R,3S,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}-4,6-dihydropyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$