Mrv2104 05262316122D
47 48 0 0 0 0 999 V2000
4.6609 6.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9346 -0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 2.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 8.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 7.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4780 5.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 4.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7920 7.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7484 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 4.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8539 6.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5990 0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 8.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1809 7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2231 4.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 4.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2400 6.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 6.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0583 2.5747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8810 6.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 5.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3132 3.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9429 5.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6458 3.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 5.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2215 0.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 3.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 8.9935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 2.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 7.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7751 4.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 4.9732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 7.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0839 1.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 4.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1781 7.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 1.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 6.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 4.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 3.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 5.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 3.3593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 4.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 1 1 0 0 0 0
13 2 1 0 0 0 0
14 3 1 0 0 0 0
15 4 1 0 0 0 0
16 5 1 0 0 0 0
17 6 1 0 0 0 0
18 7 1 0 0 0 0
19 8 1 0 0 0 0
20 9 1 0 0 0 0
21 10 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 24 1 0 0 0 0
26 23 1 0 0 0 0
27 25 1 0 0 0 0
28 11 1 0 0 0 0
28 26 1 0 0 0 0
29 12 2 0 0 0 0
30 13 2 0 0 0 0
31 14 2 0 0 0 0
32 15 2 0 0 0 0
33 16 2 0 0 0 0
34 17 2 0 0 0 0
35 18 2 0 0 0 0
36 19 2 0 0 0 0
37 9 1 0 0 0 0
37 12 1 0 0 0 0
38 10 1 0 0 0 0
38 13 1 0 0 0 0
39 11 1 0 0 0 0
39 14 1 0 0 0 0
40 15 1 0 0 0 0
40 22 1 0 0 0 0
41 16 1 0 0 0 0
41 23 1 0 0 0 0
42 17 1 0 0 0 0
42 24 1 0 0 0 0
43 18 1 0 0 0 0
43 25 1 0 0 0 0
44 19 1 0 0 0 0
44 26 1 0 0 0 0
45 20 1 0 0 0 0
45 27 1 0 0 0 0
46 21 1 0 0 0 0
46 28 1 0 0 0 0
47 27 1 0 0 0 0
47 28 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338063
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OCC1OC(COC(C)=O)(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3
> <INCHI_KEY>
ZIJKGAXBCRWEOL-UHFFFAOYNA-N
> <FORMULA>
C28H38O19
> <MOLECULAR_WEIGHT>
678.593
> <EXACT_MASS>
678.200729004
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
63.39821426538447
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
> <JCHEM_LOGP>
-0.9998316810000007
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.980850396704085
> <JCHEM_POLAR_SURFACE_AREA>
238.08999999999986
> <JCHEM_REFRACTIVITY>
141.9860999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$