Mrv1652305152100462D
41 42 0 0 1 0 999 V2000
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5762 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7184 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2894 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1473 1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8618 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.2907 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4493 3.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
13 12 2 0 0 0 0
14 2 1 6 0 0 0
15 3 1 6 0 0 0
16 4 1 6 0 0 0
17 5 1 0 0 0 0
18 11 1 0 0 0 0
18 12 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
20 16 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 15 1 0 0 0 0
24 6 1 1 0 0 0
24 21 1 0 0 0 0
24 22 1 0 0 0 0
25 17 2 0 0 0 0
18 26 1 6 0 0 0
27 19 2 0 0 0 0
28 23 2 0 0 0 0
29 17 1 0 0 0 0
22 29 1 1 0 0 0
30 19 1 0 0 0 0
20 30 1 6 0 0 0
31 21 1 0 0 0 0
31 23 1 0 0 0 0
32 16 1 0 0 0 0
32 24 1 0 0 0 0
33 12 1 0 0 0 0
34 13 1 0 0 0 0
14 35 1 1 0 0 0
15 36 1 1 0 0 0
16 37 1 1 0 0 0
18 38 1 6 0 0 0
20 39 1 6 0 0 0
21 40 1 6 0 0 0
22 41 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0005006
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(O)CCCCCC)C(=O)O[C@@]1([H])[C@]([H])(C)O[C@]2(C)[C@@]([H])(OC(C)=O)[C@]([H])(C)C(=O)O[C@@]2([H])[C@]1([H])C
> <INCHI_IDENTIFIER>
InChI=1S/C24H38O8/c1-7-8-9-10-11-18(26)12-13-19(27)30-20-14(2)21-24(6,32-16(20)4)22(29-17(5)25)15(3)23(28)31-21/h12-16,18,20-22,26H,7-11H2,1-6H3/b13-12+/t14-,15+,16+,18+,20-,21+,22+,24+/m1/s1
> <INCHI_KEY>
ZLZXAWHFKFHHNF-MLIBADTPSA-N
> <FORMULA>
C24H38O8
> <MOLECULAR_WEIGHT>
454.56
> <EXACT_MASS>
454.256668184
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
49.994588238664406
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3R,4R,4aS,7S,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-octahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
3.975788253333333
> <ALOGPS_LOGS>
-4.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.83364936053258
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8715617697030487
> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001
> <JCHEM_REFRACTIVITY>
116.55199999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.35e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,4aS,7S,8S,8aS)-8-(acetyloxy)-2,4,7,8a-tetramethyl-6-oxo-hexahydropyrano[3,2-b]pyran-3-yl (2E,4S)-4-hydroxydec-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$