Mrv1652305152117332D
44 49 0 0 1 0 999 V2000
8.0393 2.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6845 2.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 4.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5965 4.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 1.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7790 1.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2184 2.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6901 1.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0148 -0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2368 0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9171 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 3.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3577 3.6040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8713 1.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9856 -0.4833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4358 0.8076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7190 1.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8508 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9611 0.9072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9221 3.0023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1101 2.1990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1218 -0.5326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0583 1.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8474 0.9875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2669 0.9111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6683 0.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5350 0.1381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3157 -1.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8024 -1.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5767 2.4754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8792 1.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 2.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 -0.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 4.2056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6325 0.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0456 -1.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 0.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4115 0.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1949 2.6128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2856 2.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5978 -1.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
11 10 1 0 0 0 0
12 9 1 0 0 0 0
15 2 1 0 0 0 0
15 3 1 0 0 0 0
16 4 1 1 0 0 0
16 15 1 0 0 0 0
17 5 1 6 0 0 0
18 14 1 0 0 0 0
19 9 1 0 0 0 0
19 17 1 1 0 0 0
20 13 2 0 0 0 0
21 13 1 0 0 0 0
21 18 1 0 0 0 0
22 10 1 0 0 0 0
23 16 1 6 0 0 0
24 17 1 1 0 0 0
24 23 1 0 0 0 0
25 18 1 0 0 0 0
26 20 1 0 0 0 0
27 6 1 1 0 0 0
27 14 1 0 0 0 0
27 20 1 0 0 0 0
27 22 1 0 0 0 0
28 7 1 6 0 0 0
28 11 1 0 0 0 0
28 19 1 0 0 0 0
29 12 1 0 0 0 0
29 28 1 0 0 0 0
30 22 1 0 0 0 0
30 25 1 0 0 0 0
30 29 1 0 0 0 0
31 21 2 0 0 0 0
25 32 1 1 0 0 0
33 26 2 0 0 0 0
34 8 1 0 0 0 0
34 26 1 0 0 0 0
35 23 1 0 0 0 0
35 24 1 0 0 0 0
29 36 1 6 0 0 0
30 36 1 6 0 0 0
16 37 1 6 0 0 0
17 38 1 1 0 0 0
18 39 1 1 0 0 0
19 40 1 1 0 0 0
22 41 1 1 0 0 0
23 42 1 1 0 0 0
24 43 1 6 0 0 0
25 44 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0025857
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(C(C)C)[C@]1([H])O[C@@]1([H])[C@@]([H])(C)[C@@]1([H])CC[C@]23O[C@]22[C@]([H])(O)[C@]4([H])C[C@@](C)(C(=CC4=O)C(=O)OCC)[C@@]2([H])CC[C@]13C
> <INCHI_IDENTIFIER>
InChI=1S/C30H44O6/c1-8-34-26(33)20-13-21(31)18-14-27(20,6)22-10-11-28(7)19(9-12-29(28)30(22,36-29)25(18)32)17(5)24-23(35-24)16(4)15(2)3/h13,15-19,22-25,32H,8-12,14H2,1-7H3/t16-,17+,18-,19-,22-,23+,24+,25-,27+,28-,29-,30-/m1/s1
> <INCHI_KEY>
OWBPJBQKRVNNBP-NHJUSTAWSA-N
> <FORMULA>
C30H44O6
> <MOLECULAR_WEIGHT>
500.676
> <EXACT_MASS>
500.313789137
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
56.904797491926395
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl (1R,2R,5R,6R,9R,11R,12R,13S)-12-hydroxy-1,5-dimethyl-6-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.0^{2,11}.0^{5,9}.0^{9,11}]heptadec-15-ene-16-carboxylate
> <ALOGPS_LOGP>
4.55
> <JCHEM_LOGP>
5.007257615
> <ALOGPS_LOGS>
-5.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.968847634001918
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476693091821652
> <JCHEM_PKA_STRONGEST_BASIC>
-3.458236021448827
> <JCHEM_POLAR_SURFACE_AREA>
88.66
> <JCHEM_REFRACTIVITY>
135.21159999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.33e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1R,2R,5R,6R,9R,11R,12R,13S)-12-hydroxy-1,5-dimethyl-6-[(1S)-1-[(2S,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-14-oxo-10-oxapentacyclo[11.3.1.0^{2,11}.0^{5,9}.0^{9,11}]heptadec-15-ene-16-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$