Mrv1652309032201492D
50 56 0 0 1 0 999 V2000
-3.6264 -3.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 -4.1952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -4.0500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0022 -3.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -3.1289 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9098 -2.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0976 -2.2077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1827 -1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9948 -1.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5266 -1.9173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8069 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2751 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -1.7721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6190 -0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 -0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 -1.4816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3228 -0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 -1.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2939 -0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 -0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7474 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7742 1.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3987 -0.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 -0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0168 -2.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -2.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6826 -2.2576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4850 -3.0585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8705 -2.4028 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5902 -3.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 -2.6932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9660 -3.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 -2.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 -3.7596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9385 -4.5355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4067 -5.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7507 -4.6807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0310 -5.4566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 -5.6018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3749 -4.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 -5.1163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7188 -4.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4385 -3.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -5.8923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2794 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 -6.5230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2158 -7.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1234 -6.3778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5916 -7.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 6 0 0 0
7 6 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 1 0 0 0
11 12 2 0 0 0 0
10 13 1 0 0 0 0
13 14 1 1 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
18 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
16 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
13 29 1 0 0 0 0
29 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
10 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
7 34 1 0 0 0 0
5 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 6 0 0 0
36 38 1 0 0 0 0
3 38 1 0 0 0 0
38 39 1 1 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 1 0 0 0
43 44 1 0 0 0 0
42 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
40 49 1 0 0 0 0
49 50 1 6 0 0 0
M END
> <DATABASE_ID>
NP0164859
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1
> <INCHI_KEY>
FHIREUBIEIPPMC-SADZTDHOSA-N
> <FORMULA>
C36H54O14
> <MOLECULAR_WEIGHT>
710.814
> <EXACT_MASS>
710.351356419
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
104
> <JCHEM_AVERAGE_POLARIZABILITY>
74.89835158658937
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde
> <ALOGPS_LOGP>
-0.53
> <JCHEM_LOGP>
-0.08265959533333353
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.204759231805179
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632060851191
> <JCHEM_PKA_STRONGEST_BASIC>
0.2689600972376286
> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998
> <JCHEM_REFRACTIVITY>
172.4403
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$