Mrv1652305152105122D
54 54 0 0 1 0 999 V2000
-5.8919 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9547 -6.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8296 -7.8437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9724 -5.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 -7.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 -10.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -10.8746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1774 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7485 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0340 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6051 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1761 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -6.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -8.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0660 -7.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -5.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -6.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2206 -9.8643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8047 -10.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5820 -8.4222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3962 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4138 -8.0365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1092 -9.0468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3604 -5.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5388 -6.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 -8.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1097 -9.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -8.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6934 -9.2397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 -7.7242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8728 -9.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5683 -10.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4570 -9.5520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7508 -5.0592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2019 -6.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2887 -9.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0665 -10.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 -8.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0411 -9.7448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 -7.2924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8148 -5.1184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -5.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3319 -10.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2343 -7.9171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4788 -7.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1774 -8.3489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -8.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9699 -6.5128 0.0000 H 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 6 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
28 21 1 1 0 0 0
29 24 1 6 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 0 0 0 0
35 33 2 0 0 0 0
36 28 1 0 0 0 0
36 31 2 0 0 0 0
37 29 1 0 0 0 0
37 32 2 0 0 0 0
24 38 1 1 0 0 0
39 25 2 0 0 0 0
40 30 1 0 0 0 0
31 41 1 4 0 0 0
32 42 1 4 0 0 0
33 43 1 4 0 0 0
44 34 2 0 0 0 0
45 20 1 0 0 0 0
45 25 1 0 0 0 0
46 27 1 0 0 0 0
46 34 1 0 0 0 0
47 22 1 0 0 0 0
48 23 1 0 0 0 0
24 49 1 6 0 0 0
26 50 1 6 0 0 0
51 27 1 0 0 0 0
28 52 1 6 0 0 0
29 53 1 6 0 0 0
54 30 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0011301
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(O)[C@]1([H])N=C(O)[C@@]([H])(N=C(O)C([H])(C)C([H])(O)C([H])(C)C([H])(CCCCCCCCCCCCC)OC(=O)[C@]([H])(COC(C)=O)N=C1O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(40)23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-27)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22?,23?,24-,26+,27?,28+,29+,30?/m1/s1
> <INCHI_KEY>
UTYDHKYGSNIIDV-CSFMTDHRSA-N
> <FORMULA>
C34H61N3O9
> <MOLECULAR_WEIGHT>
655.874
> <EXACT_MASS>
655.440780556
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
75.43063509993284
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(3S,6S,9S)-5,8,11,13-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-12,14-dimethyl-2-oxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate
> <ALOGPS_LOGP>
4.40
> <JCHEM_LOGP>
4.126410603313052
> <ALOGPS_LOGS>
-4.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.0240674274936756
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5935150253375845
> <JCHEM_PKA_STRONGEST_BASIC>
7.777278817036073
> <JCHEM_POLAR_SURFACE_AREA>
190.82999999999996
> <JCHEM_REFRACTIVITY>
174.0363000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.41e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S)-5,8,11,13-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$