Mrv1652305152108222D
30 35 0 0 0 0 999 V2000
6.6625 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9374 0.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8783 -3.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 -0.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1336 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 -1.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6019 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1805 -1.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9826 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7340 -1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 0.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2628 -0.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3172 -0.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5370 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9543 -2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2564 0.5308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 -1.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5216 -1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1706 -2.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8262 -0.1055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 -2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 -0.2721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5786 -2.6525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3687 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -0.3826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 -2.3075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7440 -1.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
9 1 1 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
11 7 2 0 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
13 11 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 12 1 0 0 0 0
18 9 1 0 0 0 0
18 15 1 0 0 0 0
19 12 1 0 0 0 0
19 14 1 0 0 0 0
20 13 1 0 0 0 0
20 16 1 0 0 0 0
20 19 1 0 0 0 0
21 14 1 0 0 0 0
21 18 1 0 0 0 0
22 4 1 0 0 0 0
22 11 1 0 0 0 0
22 16 1 0 0 0 0
23 14 1 0 0 0 0
23 15 1 0 0 0 0
23 17 1 0 0 0 0
24 9 2 0 0 0 0
25 15 2 0 0 0 0
26 16 2 0 0 0 0
27 18 1 0 0 0 0
28 19 1 0 0 0 0
29 21 1 0 0 0 0
30 20 1 0 0 0 0
30 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015563
> <DATABASE_NAME>
MIME
> <SMILES>
CN1C2=CC=CC3CC4C(C)(C)N5C6C(O)(OC(C23)(C1=O)C46O)C(O)(C(C)=O)C5=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O7/c1-9(24)18(27)15(25)23-14-19(28)12(17(23,2)3)8-10-6-5-7-11-13(10)20(19,16(26)22(11)4)30-21(14,18)29/h5-7,10,12-14,27-29H,8H2,1-4H3
> <INCHI_KEY>
GUZVDQAQJRGKEH-UHFFFAOYSA-N
> <FORMULA>
C21H24N2O7
> <MOLECULAR_WEIGHT>
416.43
> <EXACT_MASS>
416.158351121
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
40.594091063899874
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-acetyl-2,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-12,14-diene-6,17-dione
> <ALOGPS_LOGP>
0.91
> <JCHEM_LOGP>
-1.7235623833333311
> <ALOGPS_LOGS>
-1.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.791560383259123
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.290579615817935
> <JCHEM_PKA_STRONGEST_BASIC>
-3.900012306898195
> <JCHEM_POLAR_SURFACE_AREA>
127.61000000000001
> <JCHEM_REFRACTIVITY>
102.81249999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-2,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-12,14-diene-6,17-dione
> <JCHEM_VEBER_RULE>
0
$$$$