Mrv1652305152107542D
43 47 0 0 1 0 999 V2000
-0.6661 2.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 2.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8487 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5167 -3.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0345 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 0.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9040 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7081 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9566 -0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1252 1.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 -0.1919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2831 -3.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2690 -0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 -0.1568 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3471 0.6380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3189 1.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -3.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6581 -3.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8826 -2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -2.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0415 0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5092 1.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 -4.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 -4.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6823 -2.7407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 2.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 -1.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5076 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9872 -0.9104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0586 -4.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 -0.8302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7865 0.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1201 0.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4336 -4.5309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 -3.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4578 -3.5345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -2.1493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
13 3 1 1 0 0 0
13 5 1 0 0 0 0
14 4 1 0 0 0 0
15 7 1 0 0 0 0
15 8 1 0 0 0 0
16 9 1 0 0 0 0
16 13 1 0 0 0 0
17 6 1 0 0 0 0
17 16 1 0 0 0 0
18 7 2 0 0 0 0
18 12 1 0 0 0 0
19 14 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
24 8 1 0 0 0 0
24 10 1 0 0 0 0
24 17 1 0 0 0 0
25 9 1 0 0 0 0
25 11 1 0 0 0 0
25 15 1 0 0 0 0
26 18 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
26 25 1 0 0 0 0
27 10 2 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
30 21 1 0 0 0 0
31 23 2 0 0 0 0
32 23 1 0 0 0 0
33 11 1 0 0 0 0
33 22 1 0 0 0 0
34 14 1 0 0 0 0
34 22 1 0 0 0 0
13 35 1 6 0 0 0
36 14 1 0 0 0 0
37 15 1 0 0 0 0
16 38 1 6 0 0 0
17 39 1 1 0 0 0
40 19 1 0 0 0 0
41 20 1 0 0 0 0
42 21 1 0 0 0 0
43 22 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015004
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)CC[C@]2([H])[C@]1([H])CC1(COC3([H])OC([H])(C)C([H])(O)C([H])(O)C3([H])O)C3([H])CC2(C=O)C1(C(O)=O)C(=C3)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/t13-,14?,15?,16-,17-,19?,20?,21?,22?,24?,25?,26?/m1/s1
> <INCHI_KEY>
YTWDSZAPPKUSFS-RMPMTSDOSA-N
> <FORMULA>
C26H38O8
> <MOLECULAR_WEIGHT>
478.582
> <EXACT_MASS>
478.256668184
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
51.12746662823852
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R,5R,8R)-9-formyl-5-methyl-13-(propan-2-yl)-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid
> <ALOGPS_LOGP>
1.68
> <JCHEM_LOGP>
1.4631774676666662
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.22477482333843
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1791157705755815
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182335029072
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
121.76739999999992
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R,8R)-9-formyl-13-isopropyl-5-methyl-2-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$