Mrv1652305152117312D
39 42 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 1 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 2 0 0 0 0 0 0 0 0 0
3.9550 1.0361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5246 0.5684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6048 1.5039 0.0000 C 0 0 2 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 2 0 0 0 0 0 0 0 0 0
1.2546 -0.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3347 0.7243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0957 0.2566 0.0000 C 0 0 2 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
4.2251 1.8157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4951 0.4125 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
2.8748 2.2834 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 1 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 6 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 6 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 6 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 6 0 0 0
26 20 1 0 0 0 0
26 21 1 1 0 0 0
27 14 2 0 0 0 0
15 28 1 6 0 0 0
18 29 1 6 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 1 0 0 0
15 36 1 1 0 0 0
16 37 1 1 0 0 0
17 38 1 1 0 0 0
18 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025798
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@@]2(C)[C@@]([H])(CC(=C)[C@@]3(C)C(=O)[C@](C)(OC(=O)[C@]23[H])C(=O)OC)[C@]2(C)CCC(=O)C(C)(C)[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/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/h13,15-18,28-29H,1,9-11H2,2-8H3/t13-,15+,16+,17-,18+,23-,24+,25-,26-/m0/s1
> <INCHI_KEY>
GVJWSIBVKQDNPN-GQNBQQLRSA-N
> <FORMULA>
C26H36O8
> <MOLECULAR_WEIGHT>
476.566
> <EXACT_MASS>
476.241018119
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
50.25088078329489
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (1S,2R,5S,7S,10S,11S,16S,17R,18S)-17,18-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
2.6491305696666676
> <ALOGPS_LOGS>
-3.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.941448899042364
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.498866167417418
> <JCHEM_PKA_STRONGEST_BASIC>
-3.281816779576028
> <JCHEM_POLAR_SURFACE_AREA>
127.20000000000002
> <JCHEM_REFRACTIVITY>
120.59759999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,5S,7S,10S,11S,16S,17R,18S)-17,18-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-5-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$