Structure #1
Mrv0541 02241222282D
48 47 0 0 0 0 999 V2000
26.1881 -14.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9026 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0447 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6184 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9039 -14.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1894 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4750 -14.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7605 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0460 -14.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3316 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6171 -14.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4737 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7592 -14.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3329 -14.8117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.0473 -14.3992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
34.7618 -14.8117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.4763 -14.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3302 -14.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0473 -13.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.7617 -17.1837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.1907 -14.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.0472 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3328 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6145 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3289 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0434 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7579 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4723 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1868 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9013 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6158 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3302 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0447 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7592 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4736 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1881 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9026 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6171 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3315 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0460 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7605 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4749 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1894 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9039 -17.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6183 -17.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0472 -18.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9000 -17.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.3329 -15.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 2 1 0 0 0 0
1 12 1 0 0 0 0
13 3 1 0 0 0 0
12 13 1 0 0 0 0
14 4 1 0 0 0 0
15 14 1 0 0 0 0
15 19 1 1 0 0 0
15 16 1 0 0 0 0
16 20 1 6 0 0 0
16 17 1 0 0 0 0
17 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
45 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
22 46 2 0 0 0 0
24 47 1 0 0 0 0
14 48 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0033064
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCO
> <INCHI_IDENTIFIER>
InChI=1S/C42H85NO5/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-40(46)42(48)39(38-45)43-41(47)36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-44/h39-40,42,44-46,48H,2-38H2,1H3,(H,43,47)/t39-,40+,42-/m0/s1
> <INCHI_KEY>
QSHYNGFWVLZFGM-LFVSMIGWSA-N
> <FORMULA>
C42H85NO5
> <MOLECULAR_WEIGHT>
684.128
> <EXACT_MASS>
683.642774835
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
92.81083986888777
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
24-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
> <ALOGPS_LOGP>
9.26
> <JCHEM_LOGP>
12.116336436666668
> <ALOGPS_LOGS>
-6.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.4413560488785
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.262014760738879
> <JCHEM_PKA_STRONGEST_BASIC>
0.03356159303818973
> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001
> <JCHEM_REFRACTIVITY>
204.91129999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.87e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
24-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
> <JCHEM_VEBER_RULE>
0
$$$$