Mrv1652305142121312D
37 40 0 0 1 0 999 V2000
10.6892 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 -1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3049 -2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 -0.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8790 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6090 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7989 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2588 -1.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 -2.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1786 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4486 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3685 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -0.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4782 -1.1368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0984 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -0.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7482 -1.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1279 -1.6046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0984 0.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -0.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 0.2664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -2.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9086 -1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 -2.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3390 -2.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1491 -0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 0.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 -1.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -1.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
11 10 1 0 0 0 0
13 12 1 0 0 0 0
15 9 1 0 0 0 0
15 14 2 0 0 0 0
16 14 1 0 0 0 0
17 10 1 0 0 0 0
18 16 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 18 2 0 0 0 0
22 2 1 0 0 0 0
22 3 1 0 0 0 0
22 17 1 0 0 0 0
23 4 1 1 0 0 0
23 11 1 0 0 0 0
23 20 1 0 0 0 0
24 5 1 1 0 0 0
24 12 1 0 0 0 0
24 20 1 0 0 0 0
25 13 1 0 0 0 0
25 22 1 0 0 0 0
25 23 1 0 0 0 0
26 16 2 0 0 0 0
27 17 2 0 0 0 0
19 28 1 1 0 0 0
25 29 1 6 0 0 0
30 15 1 0 0 0 0
30 21 1 0 0 0 0
31 21 1 0 0 0 0
31 24 1 0 0 0 0
32 6 1 0 0 0 0
33 7 1 0 0 0 0
34 8 1 0 0 0 0
35 9 1 0 0 0 0
19 36 1 6 0 0 0
20 37 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0001206
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=CC(=O)C2=C(O1)O[C@]1(C)CC[C@@]3(O)C(C)(C)C(=O)CC[C@]3(C)[C@@]1([H])[C@@]2([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C25H32O6/c1-6-7-8-9-15-14-16(26)18-19(28)20-23(4)11-10-17(27)22(2,3)25(23,29)13-12-24(20,5)31-21(18)30-15/h6-9,14,19-20,28-29H,10-13H2,1-5H3/b7-6+,9-8+/t19-,20+,23+,24+,25+/m0/s1
> <INCHI_KEY>
NFIWDODYYNWZLI-OODONIFWSA-N
> <FORMULA>
C25H32O6
> <MOLECULAR_WEIGHT>
428.525
> <EXACT_MASS>
428.21988875
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
47.51349198751589
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,5aS,5bR,9aS,11aR)-5,9a-dihydroxy-5b,9,9,11a-tetramethyl-2-[(1E,3E)-penta-1,3-dien-1-yl]-4,5,5a,5b,6,7,8,9,9a,10,11,11a-dodecahydro-1,12-dioxatetraphene-4,8-dione
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
3.2890626586666647
> <ALOGPS_LOGS>
-4.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.156639922468742
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.548458740973178
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2991743587110154
> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002
> <JCHEM_REFRACTIVITY>
129.7482
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,5aS,5bR,9aS,11aR)-5,9a-dihydroxy-5b,9,9,11a-tetramethyl-2-[(1E,3E)-penta-1,3-dien-1-yl]-5,5a,6,7,10,11-hexahydro-1,12-dioxatetraphene-4,8-dione
> <JCHEM_VEBER_RULE>
0
$$$$