Mrv1652305152119162D
38 41 0 0 1 0 999 V2000
0.6209 3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 -1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5856 1.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8892 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 4.5941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 1.3770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9934 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3509 1.0799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2578 2.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1794 1.8869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1355 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0823 2.5578 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1355 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7079 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 3.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4115 3.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 2.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0493 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 3.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9640 1.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 1.2515 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
17 15 1 0 0 0 0
18 16 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 15 1 0 0 0 0
22 4 1 1 0 0 0
22 10 1 0 0 0 0
22 13 1 0 0 0 0
22 15 1 0 0 0 0
23 5 1 1 0 0 0
23 12 1 0 0 0 0
23 16 1 0 0 0 0
23 19 1 6 0 0 0
24 6 1 1 0 0 0
24 13 1 0 0 0 0
24 16 1 0 0 0 0
25 7 1 1 0 0 0
25 19 1 0 0 0 0
25 20 1 0 0 0 0
26 17 1 0 0 0 0
26 24 1 0 0 0 0
27 14 2 0 0 0 0
28 17 2 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
25 32 1 6 0 0 0
26 33 1 1 0 0 0
34 8 1 0 0 0 0
34 20 1 0 0 0 0
35 18 1 0 0 0 0
35 26 1 0 0 0 0
13 36 1 6 0 0 0
15 37 1 6 0 0 0
16 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0027573
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12C(=O)O[C@@]3(O)C(=O)[C@]4([H])C(C)(C)C(=O)CC[C@@]4(C)[C@]([H])(CC(=C)[C@@]1(C)C(=O)[C@](C)(O)C(=O)OC)[C@@]23C
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O9/c1-12-11-13-22(4)10-9-14(27)21(2,3)15(22)17(28)26(33)24(13,6)16(18(29)35-26)23(12,5)19(30)25(7,32)20(31)34-8/h13,15-16,32-33H,1,9-11H2,2-8H3/t13-,15+,16+,22-,23+,24-,25-,26-/m0/s1
> <INCHI_KEY>
BGPYFGNVTNOLOI-WWMIFYRDSA-N
> <FORMULA>
C26H34O9
> <MOLECULAR_WEIGHT>
490.549
> <EXACT_MASS>
490.220282675
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
50.08676369317057
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S)-2-hydroxy-3-[(1S,2S,7S,9R,12S,13S,16S)-9-hydroxy-2,6,6,13,16-pentamethyl-14-methylidene-5,8,11-trioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-13-yl]-2-methyl-3-oxopropanoate
> <ALOGPS_LOGP>
2.01
> <JCHEM_LOGP>
3.2009876856666657
> <ALOGPS_LOGS>
-3.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.895567628800016
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.790687475220482
> <JCHEM_PKA_STRONGEST_BASIC>
-4.611147094829083
> <JCHEM_POLAR_SURFACE_AREA>
144.27
> <JCHEM_REFRACTIVITY>
121.34549999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.31e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-hydroxy-3-[(1S,2S,7S,9R,12S,13S,16S)-9-hydroxy-2,6,6,13,16-pentamethyl-14-methylidene-5,8,11-trioxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecan-13-yl]-2-methyl-3-oxopropanoate
> <JCHEM_VEBER_RULE>
0
$$$$