Mrv1652305152118582D
66 66 0 0 1 0 999 V2000
-10.0026 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 28.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 27.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 25.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 19.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4315 17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 17.7375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1460 18.5625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 18.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 18.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8592 18.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 17.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 21.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 20.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 16.9125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 18.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 19.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 16 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 2 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
41 40 1 0 0 0 0
42 37 1 0 0 0 0
42 41 1 0 0 0 0
43 39 1 1 0 0 0
44 38 1 0 0 0 0
45 43 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
41 49 1 1 0 0 0
49 44 2 0 0 0 0
50 39 1 0 0 0 0
42 51 1 6 0 0 0
44 52 1 4 0 0 0
45 53 1 6 0 0 0
46 54 1 6 0 0 0
47 55 1 6 0 0 0
56 40 1 0 0 0 0
48 56 1 1 0 0 0
57 43 1 0 0 0 0
57 48 1 0 0 0 0
58 33 1 0 0 0 0
59 35 1 0 0 0 0
41 60 1 1 0 0 0
42 61 1 1 0 0 0
43 62 1 6 0 0 0
45 63 1 1 0 0 0
46 64 1 6 0 0 0
47 65 1 1 0 0 0
48 66 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0027261
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCCCCCCC)=C(\[H])C[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h33,35,41-43,45-48,50-51,53-55H,3-32,34,36-40H2,1-2H3,(H,49,52)/b35-33+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
> <INCHI_KEY>
DJXVTSAPDGAYAX-JPUVSGHGSA-N
> <FORMULA>
C48H93NO8
> <MOLECULAR_WEIGHT>
812.271
> <EXACT_MASS>
811.690118959
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
105.99184071886926
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,5E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadec-5-en-2-yl]pentacosanimidic acid
> <ALOGPS_LOGP>
9.13
> <JCHEM_LOGP>
13.314765485000002
> <ALOGPS_LOGS>
-6.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.208567622974263
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.818308992638833
> <JCHEM_PKA_STRONGEST_BASIC>
2.830627997108816
> <JCHEM_POLAR_SURFACE_AREA>
152.2
> <JCHEM_REFRACTIVITY>
235.67270000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.29e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,5E)-3-hydroxy-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptadec-5-en-2-yl]pentacosanimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$