Mrv1652305152106222D
34 37 0 0 1 0 999 V2000
4.5592 2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 0.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 1.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 2.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0080 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6420 -0.1231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2040 1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4844 -0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1353 1.5144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 1.7584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1186 2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -0.2341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5746 0.9677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2762 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 0.9923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0835 0.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9000 1.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1244 -0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 1.2359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4718 0.2156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8060 0.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7197 3.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 -1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7183 2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4050 -1.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 1.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 1.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 0.3270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2148 0.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 10 1 0 0 0 0
13 3 1 1 0 0 0
14 4 1 0 0 0 0
14 13 1 0 0 0 0
15 8 1 0 0 0 0
15 11 1 0 0 0 0
16 10 1 6 0 0 0
17 11 1 0 0 0 0
18 13 1 6 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
20 19 2 0 0 0 0
21 20 1 0 0 0 0
23 5 1 6 0 0 0
23 9 1 0 0 0 0
23 19 1 0 0 0 0
24 17 1 0 0 0 0
24 18 1 0 0 0 0
24 20 1 1 0 0 0
24 22 1 0 0 0 0
25 16 1 0 0 0 0
25 22 2 0 0 0 0
26 14 2 0 0 0 0
27 17 2 0 0 0 0
28 21 2 0 0 0 0
29 22 1 0 0 0 0
30 21 1 0 0 0 0
30 23 1 0 0 0 0
13 31 1 1 0 0 0
15 32 1 1 0 0 0
16 33 1 1 0 0 0
18 34 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0012969
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(C(C)=O)[C@@]1([H])[C@]([H])(CC(C)C)N=C(O)[C@@]11C2=C3[C@]([H])(CC1=O)CCCC[C@@]3(C)OC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO5/c1-12(2)10-16-18(13(3)14(4)26)24(22(29)25-16)17(27)11-15-8-6-7-9-23(5)19(15)20(24)21(28)30-23/h12-13,15-16,18H,6-11H2,1-5H3,(H,25,29)/t13-,15+,16+,18+,23-,24-/m1/s1
> <INCHI_KEY>
WCSLFRZXNQREDG-UPKPFAIWSA-N
> <FORMULA>
C24H33NO5
> <MOLECULAR_WEIGHT>
415.53
> <EXACT_MASS>
415.235873167
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
45.20798091240921
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1'R,3S,4R,5S,8'S)-2-hydroxy-1'-methyl-5-(2-methylpropyl)-4-[(2S)-3-oxobutan-2-yl]-4,5-dihydro-2'-oxaspiro[pyrrole-3,5'-tricyclo[6.4.1.0^{4,13}]tridecan]-4'(13')-ene-3',6'-dione
> <ALOGPS_LOGP>
3.28
> <JCHEM_LOGP>
2.5514878978573132
> <ALOGPS_LOGS>
-4.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.175258680807325
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3566852991638987
> <JCHEM_PKA_STRONGEST_BASIC>
5.314133874369627
> <JCHEM_POLAR_SURFACE_AREA>
93.03
> <JCHEM_REFRACTIVITY>
112.11379999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.06e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3S,4R,5S,8'S)-2-hydroxy-1'-methyl-5-(2-methylpropyl)-4-[(2S)-3-oxobutan-2-yl]-4,5-dihydro-2'-oxaspiro[pyrrole-3,5'-tricyclo[6.4.1.0^{4,13}]tridecan]-4'(13')-ene-3',6'-dione
> <JCHEM_VEBER_RULE>
0
$$$$