Mrv1533004251516432D
30 35 0 0 0 0 999 V2000
-1.4010 0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -0.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6538 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2911 -1.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0580 -2.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7469 -2.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -2.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0612 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4081 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3169 -0.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 -0.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2326 -0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6656 -0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3907 -1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8442 -1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 -1.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9615 -1.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8892 -2.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4651 -0.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6885 0.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2339 0.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -2.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 -2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 -1.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 -2.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5656 -3.2286 0.0000 C 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
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
5 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
9 13 1 0 0 0 0
3 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
9 19 1 0 0 0 0
19 20 1 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
17 21 1 0 0 0 0
21 22 1 0 0 0 0
16 23 1 0 0 0 0
23 24 1 0 0 0 0
14 25 1 0 0 0 0
8 26 1 0 0 0 0
26 27 1 0 0 0 0
5 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0258689
> <DATABASE_NAME>
hmdb
> <SMILES>
CCN1CC2(COC)CCC(OC)C34C5CC6C(O)C5C(O)(CC6OC)C(CC23)C14
> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3
> <INCHI_KEY>
BDCURAWBZJMFIK-UHFFFAOYSA-N
> <FORMULA>
C24H39NO5
> <MOLECULAR_WEIGHT>
421.578
> <EXACT_MASS>
421.28282336
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
47.64844128079492
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol
> <ALOGPS_LOGP>
0.66
> <JCHEM_LOGP>
-0.27009890766666655
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.759992242477043
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.976864404427808
> <JCHEM_PKA_STRONGEST_BASIC>
10.212672834576093
> <JCHEM_POLAR_SURFACE_AREA>
71.39000000000001
> <JCHEM_REFRACTIVITY>
113.03739999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.10e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8-diol
> <JCHEM_VEBER_RULE>
0
$$$$