Mrv1652305142122352D
44 49 0 0 1 0 999 V2000
0.4522 -6.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 -7.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5968 -2.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 -1.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9173 -4.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9662 -3.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8309 -3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 -4.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -5.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1990 -2.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 -6.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8122 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -5.1455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3704 -3.2049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2499 -4.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 -3.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0772 -3.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -4.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 -4.5324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8183 -3.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 -4.8098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1240 -3.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 -4.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5451 -3.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4098 -3.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 -4.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0377 -4.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -3.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1712 -5.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8778 -3.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 -4.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3439 -3.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 -5.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 -2.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9908 -2.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 -5.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 -5.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -2.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 -5.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4303 -2.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 -5.3591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5735 -2.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -3.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2576 -4.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
11 9 2 0 0 0 0
12 3 1 0 0 0 0
12 4 1 0 0 0 0
12 10 2 0 0 0 0
13 9 1 1 0 0 0
14 10 1 1 0 0 0
15 5 1 0 0 0 0
16 6 1 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
20 19 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 15 2 0 0 0 0
24 16 1 0 0 0 0
25 17 2 0 0 0 0
25 23 1 0 0 0 0
26 18 1 0 0 0 0
26 24 2 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
28 20 2 0 0 0 0
28 21 1 0 0 0 0
29 21 1 0 0 0 0
29 23 1 0 0 0 0
30 22 2 0 0 0 0
30 24 1 0 0 0 0
31 26 1 0 0 0 0
31 27 2 0 0 0 0
32 25 1 0 0 0 0
32 28 1 0 0 0 0
33 15 1 0 0 0 0
34 16 2 0 0 0 0
35 17 1 0 0 0 0
36 18 2 0 0 0 0
37 29 2 0 0 0 0
38 30 1 0 0 0 0
39 31 1 0 0 0 0
40 32 2 0 0 0 0
13 41 1 6 0 0 0
14 42 1 6 0 0 0
19 43 1 6 0 0 0
21 44 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0002004
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C=C(C)C)C2=C(O)C3=C(C(=O)C=CC3=O)C(O)=C2[C@]2([H])C1=C1C(=O)C3=C(O)C=CC(O)=C3C(=O)[C@]1([H])[C@]2([H])C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C32H26O8/c1-11(2)9-13-19-20(28-21(13)29(37)23-15(33)5-7-17(35)25(23)32(28)40)14(10-12(3)4)22-27(19)31(39)26-18(36)8-6-16(34)24(26)30(22)38/h5-10,13-14,19,21,33,35,38-39H,1-4H3/t13-,14-,19+,21-/m1/s1
> <INCHI_KEY>
QOXNFNWMCYLIIX-WVXNDRGBSA-N
> <FORMULA>
C32H26O8
> <MOLECULAR_WEIGHT>
538.552
> <EXACT_MASS>
538.162767797
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
54.38623750289757
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(11R,12R,13S,24R)-5,8,15,22-tetrahydroxy-12,24-bis(2-methylprop-1-en-1-yl)hexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1,4,6,8,14,16(21),18,22-octaene-3,10,17,20-tetrone
> <ALOGPS_LOGP>
4.16
> <JCHEM_LOGP>
6.345266427333333
> <ALOGPS_LOGS>
-4.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.472834783754122
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.895994139795942
> <JCHEM_PKA_STRONGEST_BASIC>
-5.559302970342061
> <JCHEM_POLAR_SURFACE_AREA>
149.2
> <JCHEM_REFRACTIVITY>
151.8477
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(11R,12R,13S,24R)-5,8,15,22-tetrahydroxy-12,24-bis(2-methylprop-1-en-1-yl)hexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1,4,6,8,14,16(21),18,22-octaene-3,10,17,20-tetrone
> <JCHEM_VEBER_RULE>
0
$$$$