Mrv1652304062013062D
55 62 0 0 0 0 999 V2000
3.4312 5.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1191 4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 5.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1221 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6478 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 7.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7146 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4918 6.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7115 6.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8676 6.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8100 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3737 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4600 7.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9949 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9600 6.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0350 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 7.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2115 5.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1797 7.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4630 4.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 6.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1858 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9282 8.4109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8070 3.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2403 7.7303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 -0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0618 -1.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 6.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6864 -0.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5236 6.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3706 3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3994 5.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6221 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6161 7.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7433 4.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
19 1 1 0 0 0 0
20 2 1 0 0 0 0
21 3 1 0 0 0 0
22 12 1 0 0 0 0
22 18 1 0 0 0 0
23 6 1 0 0 0 0
23 13 1 0 0 0 0
24 8 1 0 0 0 0
24 13 1 0 0 0 0
25 9 1 0 0 0 0
25 22 1 0 0 0 0
26 7 1 0 0 0 0
27 14 1 0 0 0 0
27 26 1 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
30 17 1 0 0 0 0
31 14 1 0 0 0 0
32 12 1 0 0 0 0
33 16 1 0 0 0 0
34 15 1 0 0 0 0
35 17 1 0 0 0 0
36 19 1 0 0 0 0
36 28 1 0 0 0 0
37 20 1 0 0 0 0
37 29 1 0 0 0 0
38 21 1 0 0 0 0
38 30 1 0 0 0 0
39 4 1 0 0 0 0
39 10 1 0 0 0 0
39 23 1 0 0 0 0
39 27 1 0 0 0 0
40 5 1 0 0 0 0
40 25 1 0 0 0 0
40 31 1 0 0 0 0
41 11 1 0 0 0 0
41 26 1 0 0 0 0
41 40 1 0 0 0 0
42 28 1 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
45 31 1 0 0 0 0
46 32 2 0 0 0 0
47 36 1 0 0 0 0
48 41 1 0 0 0 0
49 18 1 0 0 0 0
49 32 1 0 0 0 0
50 19 1 0 0 0 0
50 34 1 0 0 0 0
51 20 1 0 0 0 0
51 33 1 0 0 0 0
52 21 1 0 0 0 0
52 35 1 0 0 0 0
53 24 1 0 0 0 0
53 33 1 0 0 0 0
54 34 1 0 0 0 0
54 38 1 0 0 0 0
55 35 1 0 0 0 0
55 37 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0054458
> <DATABASE_NAME>
MIME
> <SMILES>
CC1OC(CC(O)C1O)OC1C(O)CC(OC2C(O)CC(OC3CCC4(C)C(CCC5C4CC(O)C4(C)C(CCC54O)C4COC(=O)C4)C3)OC2C)OC1C
> <INCHI_IDENTIFIER>
InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3
> <INCHI_KEY>
QYVJGQUFXQMOOE-UHFFFAOYSA-N
> <FORMULA>
C41H66O14
> <MOLECULAR_WEIGHT>
782.9543
> <EXACT_MASS>
782.44525682
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
85.0805866793839
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
2.1012279436666668
> <ALOGPS_LOGS>
-3.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.566672246333017
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.984228309002763
> <JCHEM_PKA_STRONGEST_BASIC>
-2.971773098266639
> <JCHEM_POLAR_SURFACE_AREA>
203.05999999999995
> <JCHEM_REFRACTIVITY>
192.48310000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.31e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl)oxolan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$