Mrv1652306172222142D
41 44 0 0 1 0 999 V2000
4.0537 0.0297 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
-1.5591 1.1099 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
1.2465 6.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 6.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6727 5.3871 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
2.6505 0.2998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
1.2473 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
-0.1559 0.8399 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
3.4300 0.5698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9623 1.9200 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 2.1901 0.0000 C 0 0 2 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
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
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
3.5859 1.3800 0.0000 C 0 0 0 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
1.0914 3.5403 0.0000 O 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
2.2459 2.0253 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
2.8064 1.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0914 -0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 3.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2741 -0.2403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4032 1.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4032 1.3800 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
-0.0000 1.6500 0.0000 H 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 8 1 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
14 13 1 0 0 0 0
17 1 1 1 0 0 0
17 9 1 0 0 0 0
18 2 1 0 0 0 0
18 13 2 0 0 0 0
19 3 1 0 0 0 0
19 15 2 0 0 0 0
20 4 1 1 0 0 0
20 19 1 0 0 0 0
21 10 2 0 0 0 0
21 11 1 0 0 0 0
21 16 1 0 0 0 0
22 12 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 6 0 0 0
24 14 1 0 0 0 0
25 20 1 0 0 0 0
25 23 1 0 0 0 0
26 17 1 0 0 0 0
26 18 1 0 0 0 0
28 22 1 0 0 0 0
28 25 1 0 0 0 0
28 27 1 1 0 0 0
29 23 1 0 0 0 0
29 27 2 0 0 0 0
30 24 2 0 0 0 0
31 26 2 0 0 0 0
32 27 1 0 0 0 0
33 24 1 0 0 0 0
33 28 1 0 0 0 0
34 8 1 0 0 0 0
35 12 1 0 0 0 0
36 13 1 0 0 0 0
17 37 1 6 0 0 0
20 38 1 6 0 0 0
22 39 1 6 0 0 0
23 40 1 1 0 0 0
25 41 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0056041
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C1=C([H])[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC4=CC=CC=C4)N=C(O)[C@@]23OC(=O)C\C([H])=C(C)\C(=O)[C@@]([H])(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1
> <INCHI_KEY>
WVTWBOYGCFLJLV-JDQBXGEPSA-N
> <FORMULA>
C28H33NO4
> <MOLECULAR_WEIGHT>
447.575
> <EXACT_MASS>
447.240958547
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
66
> <JCHEM_AVERAGE_POLARIZABILITY>
49.507897752001824
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7S,13S,13aS,14S,16aR,16bS)-14-benzyl-16-hydroxy-5,7,12,13-tetramethyl-2H,3H,6H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione
> <JCHEM_LOGP>
4.230974808850441
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.938687535112015
> <JCHEM_PKA_STRONGEST_BASIC>
4.830187339129384
> <JCHEM_POLAR_SURFACE_AREA>
75.96000000000001
> <JCHEM_REFRACTIVITY>
130.9014
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(7S,13S,13aS,14S,16aR,16bS)-14-benzyl-16-hydroxy-5,7,12,13-tetramethyl-3H,7H,8H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione
> <JCHEM_VEBER_RULE>
0
$$$$