Mrv1652305142123212D
39 44 0 0 1 0 999 V2000
-1.1287 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5428 -0.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 0.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8988 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1222 0.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0390 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4530 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 2.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3025 1.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 -0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5304 1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 1.7660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7005 0.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9456 1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6174 0.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 1.0893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3837 -0.0699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0452 0.8949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3959 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7976 1.2333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0379 0.0741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7904 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8885 0.6068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6410 0.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4669 0.7509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8111 -0.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6240 1.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 2.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4520 -1.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5500 1.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6313 -0.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 1.4276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1361 0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 1.7157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2800 1.9025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7072 0.5565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
14 9 1 0 0 0 0
14 13 1 0 0 0 0
15 7 2 0 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 8 2 0 0 0 0
17 15 1 0 0 0 0
18 10 1 0 0 0 0
19 11 1 0 0 0 0
21 16 2 0 0 0 0
22 20 1 0 0 0 0
23 20 1 0 0 0 0
24 1 1 0 0 0 0
24 2 1 0 0 0 0
23 24 1 6 0 0 0
25 3 1 6 0 0 0
25 12 1 0 0 0 0
25 18 1 0 0 0 0
26 4 1 1 0 0 0
26 14 1 0 0 0 0
26 21 1 0 0 0 0
26 25 1 0 0 0 0
27 18 1 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
28 17 1 0 0 0 0
28 21 1 0 0 0 0
20 29 1 6 0 0 0
22 30 1 1 0 0 0
31 24 1 0 0 0 0
27 32 1 6 0 0 0
33 19 1 0 0 0 0
33 23 1 0 0 0 0
14 34 1 6 0 0 0
18 35 1 1 0 0 0
19 36 1 1 0 0 0
20 37 1 1 0 0 0
22 38 1 6 0 0 0
23 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0003216
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])([C@]([H])(O)[C@@]([H])(O)[C@@]3(O)[C@]1([H])CC2)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO5/c1-24(2,31)23-20(29)22(30)27(32)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)33-23/h5-8,14,18-20,22-23,28-32H,9-13H2,1-4H3/t14-,18+,19-,20+,22+,23-,25-,26+,27+/m0/s1
> <INCHI_KEY>
LQDPZVYIZKOAPV-BCHUPDFZSA-N
> <FORMULA>
C27H37NO5
> <MOLECULAR_WEIGHT>
455.595
> <EXACT_MASS>
455.267173295
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
52.19601090081483
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,5S,7S,8R,9R,10S,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-8,9,10-triol
> <ALOGPS_LOGP>
3.43
> <JCHEM_LOGP>
2.4165366906666677
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.251451008950244
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.351304344956407
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1321326582788895
> <JCHEM_POLAR_SURFACE_AREA>
105.94000000000001
> <JCHEM_REFRACTIVITY>
124.41770000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,8R,9R,10S,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-8,9,10-triol
> <JCHEM_VEBER_RULE>
0
$$$$