Mrv1652305152106112D
50 50 0 0 0 0 999 V2000
-10.0125 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0968 3.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5165 3.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0099 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7265 1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 2.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5718 -0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2980 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5836 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8691 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1546 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4401 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7257 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0112 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5823 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8678 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 -0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 3.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0099 0.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0748 1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2378 1.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8082 -0.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9470 2.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 0.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3872 2.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7106 2.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 0.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 -0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 -0.0863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 2.1571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8219 1.5486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 0.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2093 1.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 2.9197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 2.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4982 0.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7400 -1.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3059 2.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1588 1.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 2.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1559 -0.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 0.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 1.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6537 1.9343 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
21 2 1 0 0 0 0
21 3 1 0 0 0 0
22 4 1 0 0 0 0
23 5 1 0 0 0 0
24 6 1 0 0 0 0
25 7 1 0 0 0 0
26 20 1 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
28 21 1 0 0 0 0
29 24 1 0 0 0 0
30 22 1 0 0 0 0
30 23 1 0 0 0 0
31 23 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 26 1 0 0 0 0
35 26 1 4 0 0 0
35 33 2 0 0 0 0
36 28 1 4 0 0 0
36 31 2 0 0 0 0
37 29 1 4 0 0 0
37 32 2 0 0 0 0
38 25 2 0 0 0 0
39 27 1 0 0 0 0
40 31 1 0 0 0 0
41 32 1 0 0 0 0
42 33 1 0 0 0 0
43 34 2 0 0 0 0
47 20 1 0 0 0 0
47 25 1 0 0 0 0
48 30 1 0 0 0 0
48 34 1 0 0 0 0
49 24 1 0 0 0 0
50 44 1 0 0 0 0
50 45 2 0 0 0 0
50 46 2 0 0 0 0
50 49 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0012742
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(O)C(C)C1OC(=O)C(COC(C)=O)N=C(O)C(N=C(O)C(N=C(O)C1C)C(C)C)C(C)OS(O)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(39)22(4)30-23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-30)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)
> <INCHI_KEY>
CJLJASOVVWRIFV-UHFFFAOYSA-N
> <FORMULA>
C34H61N3O12S
> <MOLECULAR_WEIGHT>
735.93
> <EXACT_MASS>
735.39759559
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
80.53913268817415
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1-{3-[(acetyloxy)methyl]-5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2-oxo-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl}ethoxy)sulfonic acid
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
4.74045474509473
> <ALOGPS_LOGS>
-4.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.8102779525814707
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.464752469608679
> <JCHEM_PKA_STRONGEST_BASIC>
7.598012902774544
> <JCHEM_POLAR_SURFACE_AREA>
234.19999999999993
> <JCHEM_REFRACTIVITY>
184.0281000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[(acetyloxy)methyl]-5,8,11-trihydroxy-13-(3-hydroxyhexadecan-2-yl)-9-isopropyl-12-methyl-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-6-yl}ethoxysulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$