Mrv1652305152108272D
39 43 0 0 1 0 999 V2000
7.9520 6.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5426 6.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3846 5.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6909 4.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1860 3.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 2.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6005 2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7763 2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 2.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0435 5.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5376 3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1794 5.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9811 2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3327 2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5704 3.2525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7134 3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2708 4.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 2.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 3.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 3.9780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8735 2.3462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2159 3.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4604 2.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5068 4.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 2.6483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6927 2.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1350 4.0443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 3.4642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6341 5.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 1.5303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 4.5822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 1.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 4.9162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2281 1.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8053 2.8330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 4.0512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2745 4.4918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7513 3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 2 0 0 0 0
10 6 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 11 2 0 0 0 0
14 8 1 0 0 0 0
14 12 2 0 0 0 0
15 9 1 0 0 0 0
16 7 1 0 0 0 0
17 12 1 0 0 0 0
17 15 2 0 0 0 0
18 11 1 0 0 0 0
19 15 1 0 0 0 0
20 19 2 0 0 0 0
21 20 1 0 0 0 0
22 19 1 0 0 0 0
23 16 1 0 0 0 0
25 3 1 0 0 0 0
25 4 1 0 0 0 0
21 25 1 1 0 0 0
26 22 1 0 0 0 0
26 24 1 0 0 0 0
27 10 1 0 0 0 0
27 16 1 0 0 0 0
27 24 1 0 0 0 0
28 17 1 0 0 0 0
28 18 1 0 0 0 0
28 20 1 0 0 0 0
29 21 1 0 0 0 0
29 23 1 0 0 0 0
29 26 1 0 0 0 0
30 18 2 0 0 0 0
22 31 1 1 0 0 0
32 23 2 0 0 0 0
33 24 2 0 0 0 0
34 25 1 0 0 0 0
26 35 1 6 0 0 0
36 5 1 0 0 0 0
36 14 1 0 0 0 0
16 37 1 6 0 0 0
21 38 1 6 0 0 0
22 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0015665
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@]([H])(C2=C(C3=C(C=C(OC)C=C3)N2C(=O)C=C(C)C)[C@]1([H])O)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O7/c1-13(2)11-18(30)28-17-12-14(36-5)8-9-15(17)19-20(28)21(25(3,4)34)29-23(32)16-7-6-10-27(16)24(33)26(29,35)22(19)31/h8-9,11-12,16,21-22,31,34-35H,6-7,10H2,1-5H3/t16-,21+,22-,26+/m0/s1
> <INCHI_KEY>
RSHXVOKGTKPYNS-VWXOGXHKSA-N
> <FORMULA>
C26H31N3O7
> <MOLECULAR_WEIGHT>
497.548
> <EXACT_MASS>
497.21620035
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
51.62149973121282
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,12R,15S)-1,2-dihydroxy-12-(2-hydroxypropan-2-yl)-7-methoxy-10-(3-methylbut-2-enoyl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione
> <ALOGPS_LOGP>
1.19
> <JCHEM_LOGP>
0.5083733313333337
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.363124075429393
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.114231258800928
> <JCHEM_PKA_STRONGEST_BASIC>
0.2729163291465375
> <JCHEM_POLAR_SURFACE_AREA>
132.54
> <JCHEM_REFRACTIVITY>
129.4243
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,12R,15S)-1,2-dihydroxy-12-(2-hydroxypropan-2-yl)-7-methoxy-10-(3-methylbut-2-enoyl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4(9),5,7-tetraene-14,20-dione
> <JCHEM_VEBER_RULE>
0
$$$$