Mrv1652305152110452D
32 36 0 0 1 0 999 V2000
-1.3049 -2.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8364 -2.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1924 -3.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5414 -1.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 -0.0386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4991 -2.3977 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8058 -1.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 -2.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0571 -3.0070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1893 -0.3519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5562 -0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8058 -0.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -1.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5562 -1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 -1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 -1.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -2.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1124 -2.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 -1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9736 -0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2811 -1.1717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1124 0.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 -3.2622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8629 -2.8299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3811 -0.1859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6116 -0.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7487 -3.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -3.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9615 -0.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 1 0 0 0
9 2 1 0 0 0 0
10 3 1 0 0 0 0
11 4 1 6 0 0 0
11 8 1 0 0 0 0
12 5 1 6 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
14 7 2 0 0 0 0
15 8 1 0 0 0 0
15 9 2 0 0 0 0
16 14 1 0 0 0 0
16 15 1 0 0 0 0
18 10 2 0 0 0 0
19 10 1 0 0 0 0
19 17 2 0 0 0 0
20 16 2 0 0 0 0
20 17 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
22 21 2 0 0 0 0
23 6 1 1 0 0 0
23 12 1 0 0 0 0
23 18 1 0 0 0 0
24 13 2 0 0 0 0
25 19 1 0 0 0 0
23 26 1 6 0 0 0
27 11 1 0 0 0 0
27 20 1 0 0 0 0
28 12 1 0 0 0 0
28 22 1 0 0 0 0
29 14 1 0 0 0 0
29 21 1 0 0 0 0
8 30 1 6 0 0 0
11 31 1 1 0 0 0
12 32 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018564
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)OC2=C3OC4=CC(=O)C(C)=C5C4=C(O[C@]([H])(C)[C@@]5([H])C)C3=C(O)C(C)=C2[C@@]1(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C23H24O6/c1-8-11(4)27-20-16-14(7-13(24)9(2)15(8)16)29-21-17(20)19(25)10(3)18-22(21)28-12(5)23(18,6)26/h7-8,11-12,25-26H,1-6H3/t8-,11-,12-,23+/m1/s1
> <INCHI_KEY>
CRSYXEQNEAGMIY-JYUKFHQISA-N
> <FORMULA>
C23H24O6
> <MOLECULAR_WEIGHT>
396.439
> <EXACT_MASS>
396.157288493
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
43.12734202565311
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6R,7R,17S,18R)-3,6-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(20),2(10),3,5(9),12,15-hexaen-14-one
> <ALOGPS_LOGP>
3.25
> <JCHEM_LOGP>
2.4022160266666672
> <ALOGPS_LOGS>
-3.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.15171328721609
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5097026706133905
> <JCHEM_PKA_STRONGEST_BASIC>
2.0744561979869567
> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001
> <JCHEM_REFRACTIVITY>
110.12360000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.49e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R,17S,18R)-3,6-dihydroxy-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.0^{2,10}.0^{5,9}.0^{16,20}]icosa-1(20),2(10),3,5(9),12,15-hexaen-14-one
> <JCHEM_VEBER_RULE>
0
$$$$