Mrv1652305152101262D
38 40 0 0 1 0 999 V2000
0.0230 5.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2741 4.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 2.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6505 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1182 2.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 3.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 3.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4493 4.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 1.1099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4768 3.2201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5859 1.3800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9623 1.9200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7150 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 2.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1559 0.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4776 2.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7796 1.9200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2988 3.1498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3655 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 3.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 2.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -0.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 2.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3118 0.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 0.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3460 3.1611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 0.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8064 1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 0.5698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 2 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 10 1 0 0 0 0
13 3 1 4 0 0 0
13 6 1 0 0 0 0
13 11 2 0 0 0 0
14 4 1 0 0 0 0
15 5 1 0 0 0 0
15 14 2 0 0 0 0
16 11 1 0 0 0 0
17 10 1 6 0 0 0
18 7 1 0 0 0 0
19 8 1 0 0 0 0
19 18 1 0 0 0 0
9 20 1 4 0 0 0
21 14 1 0 0 0 0
21 17 1 0 0 0 0
22 15 1 0 0 0 0
22 16 1 0 0 0 0
24 16 1 0 0 0 0
24 21 1 0 0 0 0
24 23 1 1 0 0 0
25 17 1 0 0 0 0
25 23 2 0 0 0 0
18 26 1 6 0 0 0
19 27 1 1 0 0 0
28 20 2 0 0 0 0
29 23 1 0 0 0 0
31 20 1 0 0 0 0
31 24 1 0 0 0 0
22 32 1 6 0 0 0
32 30 1 0 0 0 0
16 33 1 6 0 0 0
17 34 1 1 0 0 0
18 35 1 1 0 0 0
19 36 1 6 0 0 0
21 37 1 6 0 0 0
22 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006086
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC(C)C)N=C(O)[C@@]23OC(=O)C=C[C@]([H])(O)[C@]([H])(O)CCC(C)=C[C@@]2([H])[C@]([H])(OO)C(C)=C(C)[C@@]13[H]
> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO7/c1-12(2)10-17-21-14(4)15(5)22(32-30)16-11-13(3)6-7-18(26)19(27)8-9-20(28)31-24(16,21)23(29)25-17/h8-9,11-12,16-19,21-22,26-27,30H,6-7,10H2,1-5H3,(H,25,29)/t16-,17-,18+,19-,21-,22+,24+/m0/s1
> <INCHI_KEY>
TWCFECMVQLODGL-GJMRXRKDSA-N
> <FORMULA>
C24H35NO7
> <MOLECULAR_WEIGHT>
449.544
> <EXACT_MASS>
449.241352471
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
48.05063685536447
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5S,6R,11S,13aS,14S,16aS,16bS)-11-hydroperoxy-5,6,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,11H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one
> <ALOGPS_LOGP>
2.13
> <JCHEM_LOGP>
1.428429898721153
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.703118100282165
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.774460754867221
> <JCHEM_PKA_STRONGEST_BASIC>
4.700768480468165
> <JCHEM_POLAR_SURFACE_AREA>
128.81000000000003
> <JCHEM_REFRACTIVITY>
120.04229999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5S,6R,11S,13aS,14S,16aS,16bS)-11-hydroperoxy-5,6,16-trihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-5H,6H,7H,8H,11H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindol-2-one
> <JCHEM_VEBER_RULE>
0
$$$$