Mrv1652305152119162D
39 42 0 0 1 0 999 V2000
-0.7102 -0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2805 2.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2830 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4012 2.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7437 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8185 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0064 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3822 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4299 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 1.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0988 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2231 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 2.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6815 1.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4110 2.6391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3328 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4106 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5670 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1307 1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9618 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5984 0.8237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7863 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 3.5603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 3.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 1.3092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 0.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7268 0.1460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -0.0975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0156 1.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2867 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6913 3.4151 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
21 2 1 0 0 0 0
21 3 1 0 0 0 0
21 14 1 0 0 0 0
21 16 1 0 0 0 0
22 4 1 6 0 0 0
22 10 1 0 0 0 0
22 13 1 0 0 0 0
22 16 1 0 0 0 0
23 5 1 6 0 0 0
23 13 1 0 0 0 0
23 17 1 0 0 0 0
23 18 1 0 0 0 0
24 6 1 6 0 0 0
24 12 1 0 0 0 0
24 17 1 0 0 0 0
25 7 1 1 0 0 0
25 20 1 0 0 0 0
26 24 1 0 0 0 0
26 25 1 0 0 0 0
27 14 2 0 0 0 0
28 15 2 0 0 0 0
18 29 1 6 0 0 0
30 19 2 0 0 0 0
31 20 2 0 0 0 0
25 32 1 1 0 0 0
33 26 1 0 0 0 0
34 8 1 0 0 0 0
34 20 1 0 0 0 0
35 19 1 0 0 0 0
35 26 1 0 0 0 0
13 36 1 1 0 0 0
16 37 1 1 0 0 0
17 38 1 6 0 0 0
18 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0027572
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12C(=O)OC(O)([C@](C)(O)C(=O)OC)[C@]1(C)C(=C)C[C@@]1([H])[C@]3(C)CCC(=O)C(C)(C)[C@@]3([H])C(=O)[C@@]([H])(O)[C@]21C
> <INCHI_IDENTIFIER>
InChI=1S/C26H36O9/c1-12-11-13-22(4)10-9-14(27)21(2,3)16(22)15(28)18(29)23(13,5)17-19(30)35-26(33,24(12,17)6)25(7,32)20(31)34-8/h13,16-18,29,32-33H,1,9-11H2,2-8H3/t13-,16+,17-,18+,22-,23-,24+,25+,26?/m0/s1
> <INCHI_KEY>
RNHOYPKKIMFLPG-HBYVPZLSSA-N
> <FORMULA>
C26H36O9
> <MOLECULAR_WEIGHT>
492.565
> <EXACT_MASS>
492.235932739
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
71
> <JCHEM_AVERAGE_POLARIZABILITY>
50.20356476264371
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S)-2-[(1S,2S,7S,9S,10S,11S,15S)-9,14-dihydroxy-2,6,6,10,15-pentamethyl-16-methylidene-5,8,12-trioxo-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxypropanoate
> <ALOGPS_LOGP>
1.84
> <JCHEM_LOGP>
2.129243858333333
> <ALOGPS_LOGS>
-3.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.625178227881166
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.092375232967797
> <JCHEM_PKA_STRONGEST_BASIC>
-3.70623153723868
> <JCHEM_POLAR_SURFACE_AREA>
147.43
> <JCHEM_REFRACTIVITY>
121.88689999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.89e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-[(1S,2S,7S,9S,10S,11S,15S)-9,14-dihydroxy-2,6,6,10,15-pentamethyl-16-methylidene-5,8,12-trioxo-13-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-hydroxypropanoate
> <JCHEM_VEBER_RULE>
0
$$$$