Mrv1652305152100092D
39 43 0 0 1 0 999 V2000
3.8314 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2408 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 0.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0866 -0.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4749 1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3352 2.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9545 2.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 3.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0651 3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3323 0.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 3.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8265 2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 -0.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 2.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 2.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1407 2.2684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0023 2.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 1.5429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8078 2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1624 3.1746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5047 1.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 3.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 2.8726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4238 1.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0185 3.0843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2724 2.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2846 3.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3825 0.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8714 4.2023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -0.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 3.6885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0942 2.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3476 1.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 1.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 3.4767 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
11 6 1 0 0 0 0
12 10 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 10 2 0 0 0 0
16 8 1 0 0 0 0
16 13 2 0 0 0 0
17 9 1 0 0 0 0
18 7 1 0 0 0 0
19 13 1 0 0 0 0
19 17 2 0 0 0 0
20 14 1 6 0 0 0
21 17 1 0 0 0 0
22 20 1 0 0 0 0
22 21 2 0 0 0 0
23 21 1 0 0 0 0
24 18 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 14 1 0 0 0 0
27 23 1 0 0 0 0
27 25 1 0 0 0 0
28 12 1 0 0 0 0
28 19 1 0 0 0 0
28 22 1 0 0 0 0
29 11 1 0 0 0 0
29 18 1 0 0 0 0
29 25 1 0 0 0 0
30 20 1 0 0 0 0
30 24 1 0 0 0 0
30 27 1 0 0 0 0
23 31 1 1 0 0 0
32 24 2 0 0 0 0
33 25 2 0 0 0 0
34 26 1 0 0 0 0
27 35 1 1 0 0 0
36 5 1 0 0 0 0
36 16 1 0 0 0 0
18 37 1 1 0 0 0
20 38 1 1 0 0 0
23 39 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003918
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@@]([H])(CC(C)(C)O)C2=C(C3=C(C=C(OC)C=C3)N2CC=C(C)C)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C27H35N3O6/c1-15(2)10-12-28-19-13-16(36-5)8-9-17(19)21-22(28)20(14-26(3,4)34)30-24(32)18-7-6-11-29(18)25(33)27(30,35)23(21)31/h8-10,13,18,20,23,31,34-35H,6-7,11-12,14H2,1-5H3/t18-,20-,23-,27+/m0/s1
> <INCHI_KEY>
PHYQSJPYTFUFQL-LRAXRWESSA-N
> <FORMULA>
C27H35N3O6
> <MOLECULAR_WEIGHT>
497.592
> <EXACT_MASS>
497.252585859
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
54.29463167362526
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10-(3-methylbut-2-en-1-yl)-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>
1.66
> <JCHEM_LOGP>
1.4471568430000006
> <ALOGPS_LOGS>
-2.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.533898788328564
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.136844465422453
> <JCHEM_PKA_STRONGEST_BASIC>
-2.654172878413437
> <JCHEM_POLAR_SURFACE_AREA>
115.47000000000001
> <JCHEM_REFRACTIVITY>
134.43110000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.91e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10-(3-methylbut-2-en-1-yl)-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
$$$$