Mrv1652305152100152D
36 39 0 0 1 0 999 V2000
1.5246 -1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4709 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4731 1.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -0.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8165 0.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8422 -1.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0352 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6048 -0.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7946 -0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 0.1007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3052 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4149 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9550 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5246 0.5684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6048 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4444 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6160 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7651 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2546 -0.2111 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3347 0.7243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0957 0.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1154 0.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 2.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0647 2.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2546 1.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 -1.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4306 -0.2530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3218 -1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 1.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 0.8802 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
10 9 1 0 0 0 0
12 1 2 0 0 0 0
12 11 1 0 0 0 0
13 11 1 0 0 0 0
14 9 1 0 0 0 0
16 15 2 0 0 0 0
18 15 1 0 0 0 0
19 17 1 0 0 0 0
22 2 1 0 0 0 0
22 3 1 0 0 0 0
22 14 1 0 0 0 0
22 16 1 0 0 0 0
23 4 1 1 0 0 0
23 10 1 0 0 0 0
23 13 1 0 0 0 0
23 16 1 0 0 0 0
24 5 1 1 0 0 0
24 12 1 0 0 0 0
24 17 1 0 0 0 0
24 20 1 0 0 0 0
25 6 1 1 0 0 0
25 13 1 0 0 0 0
25 17 1 0 0 0 0
25 18 1 0 0 0 0
26 7 1 1 0 0 0
26 20 1 0 0 0 0
26 21 1 6 0 0 0
27 14 2 0 0 0 0
28 15 1 0 0 0 0
29 18 2 0 0 0 0
30 19 2 0 0 0 0
31 20 2 0 0 0 0
32 21 2 0 0 0 0
33 8 1 0 0 0 0
33 21 1 0 0 0 0
34 19 1 0 0 0 0
34 26 1 0 0 0 0
13 35 1 6 0 0 0
17 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004140
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CC(=C)[C@]3(C)C(=O)[C@@](C)(OC(=O)[C@@]3([H])[C@]1(C)C(=O)C(O)=C1C(C)(C)C(=O)CC[C@]21C)C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C26H32O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13,17,28H,1,9-11H2,2-8H3/t13-,17-,23-,24+,25-,26-/m1/s1
> <INCHI_KEY>
GTEJJXOFLPCZGJ-DOFPOEDPSA-N
> <FORMULA>
C26H32O8
> <MOLECULAR_WEIGHT>
472.534
> <EXACT_MASS>
472.20971799
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
49.10054987594257
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (1R,2S,5R,7R,10R,11R)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-5-carboxylate
> <ALOGPS_LOGP>
2.56
> <JCHEM_LOGP>
3.645116135999999
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.46175951749253
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500366587842775
> <JCHEM_PKA_STRONGEST_BASIC>
-4.010199654473394
> <JCHEM_POLAR_SURFACE_AREA>
124.03999999999999
> <JCHEM_REFRACTIVITY>
121.28489999999991
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,5R,7R,10R,11R)-17-hydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14,18-tetraoxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-5-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$