Mrv1652305152119512D
40 41 0 0 1 0 999 V2000
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2414 0.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 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
2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
9 8 1 0 0 0 0
10 8 2 0 0 0 0
12 11 1 0 0 0 0
14 2 1 0 0 0 0
14 11 2 0 0 0 0
14 13 1 0 0 0 0
15 3 1 0 0 0 0
15 7 2 0 0 0 0
16 4 1 0 0 0 0
16 9 2 0 0 0 0
17 5 1 1 0 0 0
18 12 1 0 0 0 0
19 10 1 1 0 0 0
19 18 1 0 0 0 0
20 13 1 0 0 0 0
20 18 1 0 0 0 0
21 15 1 1 0 0 0
21 19 1 0 0 0 0
22 16 1 0 0 0 0
22 17 1 0 0 0 0
23 20 1 0 0 0 0
24 17 1 0 0 0 0
25 6 1 1 0 0 0
25 21 1 0 0 0 0
25 23 1 0 0 0 0
22 26 1 6 0 0 0
27 23 2 0 0 0 0
28 24 2 0 0 0 0
29 24 1 0 0 0 0
25 30 1 6 0 0 0
31 7 1 0 0 0 0
32 8 1 0 0 0 0
33 9 1 0 0 0 0
34 10 1 0 0 0 0
17 35 1 6 0 0 0
18 36 1 1 0 0 0
19 37 1 6 0 0 0
20 38 1 6 0 0 0
21 39 1 6 0 0 0
22 40 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0028217
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)=C(C)[C@@]1([H])[C@@]([H])(C([H])=C([H])C(\[H])=C(/C)[C@@]([H])(O)[C@@]([H])(C)C(O)=O)[C@]2([H])CC=C(C)C[C@@]2([H])C(=O)[C@]1(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-7-15(3)21-19(10-8-9-16(4)22(26)17(5)24(28)29)18-12-11-14(2)13-20(18)23(27)25(21,6)30/h7-11,17-22,26,30H,12-13H2,1-6H3,(H,28,29)/b10-8-,15-7+,16-9+/t17-,18+,19+,20-,21+,22-,25-/m1/s1
> <INCHI_KEY>
IOLXKDOORRFLDI-VRVMVDDCSA-N
> <FORMULA>
C25H36O5
> <MOLECULAR_WEIGHT>
416.558
> <EXACT_MASS>
416.256274259
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
47.801425484357935
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3S,4E,6E)-7-[(1S,2R,3R,4aR,8aS)-2-[(2E)-but-2-en-2-yl]-3-hydroxy-3,6-dimethyl-4-oxo-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
3.9440903693333342
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.93774291099292
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.302693838788838
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1913227319260793
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
121.71779999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.61e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4E,6E)-7-[(1S,2R,3R,4aR,8aS)-2-[(2E)-but-2-en-2-yl]-3-hydroxy-3,6-dimethyl-4-oxo-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-2,4-dimethylhepta-4,6-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$