PF1163A
Mrv1652309242002282D
34 35 0 0 0 0 999 V2000
5.0236 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1986 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7861 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 -0.7144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5486 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7236 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5262 0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9792 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 1.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6112 1.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 -1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9077 -1.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -1.6117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2078 -1.7111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9792 -1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4478 -2.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 -0.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 -2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -3.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 -3.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 -4.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 -4.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 -3.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1113 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 -4.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2315 -5.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8911 -5.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 -6.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0817 -2.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3072 2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 1 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 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
17 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
25 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
16 32 1 0 0 0 0
9 33 1 1 0 0 0
4 34 1 6 0 0 0
20 6 1 0 0 0 0
27 22 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0006999
> <DATABASE_NAME>
MIME
> <SMILES>
CCC[C@H](O)C[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](CC2=CC=C(OCCO)C=C2)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO6/c1-4-7-22(30)19-24-13-10-20(2)8-5-6-9-26(31)28(3)25(27(32)34-24)18-21-11-14-23(15-12-21)33-17-16-29/h11-12,14-15,20,22,24-25,29-30H,4-10,13,16-19H2,1-3H3/t20-,22+,24+,25+/m1/s1
> <INCHI_KEY>
SDBGPLZSWIQIOV-VQPAQMSKSA-N
> <FORMULA>
C27H43NO6
> <MOLECULAR_WEIGHT>
477.642
> <EXACT_MASS>
477.309038109
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
53.985505621204936
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,10R,13S)-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
> <ALOGPS_LOGP>
4.05
> <JCHEM_LOGP>
3.9684147669999983
> <ALOGPS_LOGS>
-4.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.442293205071799
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.837003482636796
> <JCHEM_PKA_STRONGEST_BASIC>
-1.267207983733086
> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001
> <JCHEM_REFRACTIVITY>
131.80200000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,10R,13S)-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-13-[(2S)-2-hydroxypentyl]-4,10-dimethyl-1-oxa-4-azacyclotridecane-2,5-dione
> <JCHEM_VEBER_RULE>
0
$$$$