Mrv1652305142121352D
47 54 0 0 1 0 999 V2000
3.6802 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1021 2.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3281 -1.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 -2.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4823 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8004 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 -0.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5559 -1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1356 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6465 -0.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3808 -1.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1721 2.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3741 2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8794 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 -0.6034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2262 -0.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6774 0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -0.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9816 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9673 -1.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1671 0.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0937 1.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5807 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 0.9876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1621 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8844 1.8078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5595 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4523 0.2189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5756 0.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0906 -0.3037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8997 0.8340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9578 1.3025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7909 -1.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7849 0.1420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0263 -0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 2.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 0.7415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 1.6818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2841 3.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 2.6720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 -0.7291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3580 -1.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1976 0.2933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 7 2 0 0 0 0
10 8 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 10 1 0 0 0 0
16 15 2 0 0 0 0
18 1 1 6 0 0 0
19 11 2 0 0 0 0
20 17 1 0 0 0 0
20 19 1 0 0 0 0
21 12 2 0 0 0 0
22 13 2 0 0 0 0
22 19 1 0 0 0 0
23 14 2 0 0 0 0
23 21 1 0 0 0 0
24 17 2 0 0 0 0
25 20 2 0 0 0 0
26 24 1 0 0 0 0
29 2 1 0 0 0 0
29 3 1 0 0 0 0
29 15 1 0 0 0 0
29 25 1 0 0 0 0
30 4 1 0 0 0 0
30 5 1 0 0 0 0
30 18 1 0 0 0 0
31 21 1 0 0 0 0
31 27 1 0 0 0 0
32 27 1 0 0 0 0
32 28 1 0 0 0 0
33 18 1 0 0 0 0
33 31 1 0 0 0 0
34 22 1 0 0 0 0
34 25 1 0 0 0 0
35 16 1 0 0 0 0
35 24 1 0 0 0 0
35 28 1 0 0 0 0
36 23 1 0 0 0 0
36 30 1 0 0 0 0
33 36 1 6 0 0 0
37 26 1 0 0 0 0
37 32 1 0 0 0 0
37 33 1 0 0 0 0
38 26 2 0 0 0 0
39 28 2 0 0 0 0
31 40 1 1 0 0 0
32 41 1 1 0 0 0
42 6 1 0 0 0 0
27 42 1 1 0 0 0
43 15 1 0 0 0 0
44 16 1 0 0 0 0
45 17 1 0 0 0 0
18 46 1 1 0 0 0
27 47 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0001331
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C([H])\C(C)(C)C2=C(\C([H])=C3/N1C(=O)[C@]1(O)N(C3=O)[C@]34N(C5=CC=CC=C5[C@]3(O)[C@]1([H])OC)C(C)(C)[C@@]4([H])C)C1=CC=CC=C1N2
> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O5/c1-18-30(4,5)36-23-14-10-8-12-21(23)31(40)27(42-6)32(41)28(39)35-16-15-29(2,3)25-20(19-11-7-9-13-22(19)34-25)17-24(35)26(38)37(32)33(18,31)36/h7-18,27,34,40-41H,1-6H3/b16-15-,24-17-/t18-,27+,31+,32+,33+/m1/s1
> <INCHI_KEY>
PNJDFZNVNWQTFD-KTJJPEJQSA-N
> <FORMULA>
C33H34N4O5
> <MOLECULAR_WEIGHT>
566.658
> <EXACT_MASS>
566.252920211
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
60.160653965940845
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S,5R,14R,15S,16S,19Z)-14,16-dihydroxy-15-methoxy-5,6,6,21,21-pentamethyl-3,7,18,23-tetraazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione
> <ALOGPS_LOGP>
4.06
> <JCHEM_LOGP>
4.1671950916666685
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.02355731934397
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.075234785192945
> <JCHEM_PKA_STRONGEST_BASIC>
-0.2872140811502667
> <JCHEM_POLAR_SURFACE_AREA>
109.34000000000002
> <JCHEM_REFRACTIVITY>
158.03810000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,14R,15S,16S,19Z)-14,16-dihydroxy-15-methoxy-5,6,6,21,21-pentamethyl-3,7,18,23-tetraazaoctacyclo[16.13.0.0^{3,16}.0^{4,7}.0^{4,14}.0^{8,13}.0^{22,30}.0^{24,29}]hentriaconta-1(31),8,10,12,19,22(30),24,26,28-nonaene-2,17-dione
> <JCHEM_VEBER_RULE>
0
$$$$