Mrv1652305152118222D
26 29 0 0 1 0 999 V2000
6.1743 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 -0.9256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0119 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 0.3674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3937 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -0.0745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1271 0.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2316 -0.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0847 -0.8736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4260 0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 1.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 1.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7295 -0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 -0.6059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7814 0.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
11 1 1 0 0 0 0
11 2 1 0 0 0 0
12 10 1 0 0 0 0
13 9 1 0 0 0 0
13 11 1 6 0 0 0
14 5 1 0 0 0 0
14 12 1 0 0 0 0
15 9 1 0 0 0 0
16 12 2 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 3 1 1 0 0 0
19 6 1 0 0 0 0
19 7 1 0 0 0 0
19 16 1 0 0 0 0
20 4 1 6 0 0 0
20 8 1 0 0 0 0
20 13 1 0 0 0 0
20 17 1 0 0 0 0
21 14 2 0 0 0 0
22 15 2 0 0 0 0
23 10 1 0 0 0 0
23 18 1 0 0 0 0
13 24 1 1 0 0 0
17 25 1 6 0 0 0
18 26 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026715
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC(=O)[C@]2([H])[C@@]3([H])OCC4=C3[C@@](C)(CCC4=O)CC[C@]12C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-11(2)13-9-15(22)17-18-16-12(10-23-18)14(21)5-6-19(16,3)7-8-20(13,17)4/h11,13,17-18H,5-10H2,1-4H3/t13-,17-,18+,19+,20-/m1/s1
> <INCHI_KEY>
PAENSDUVNMUZGU-DFYPAZAZSA-N
> <FORMULA>
C20H28O3
> <MOLECULAR_WEIGHT>
316.441
> <EXACT_MASS>
316.203844762
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
35.659692146168375
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,5R,6R,9R)-6,9-dimethyl-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-13(16)-ene-3,12-dione
> <ALOGPS_LOGP>
2.69
> <JCHEM_LOGP>
3.338289022
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.370093940555062
> <JCHEM_PKA_STRONGEST_BASIC>
-4.210935972065741
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
89.36699999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.10e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,9R)-5-isopropyl-6,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-13(16)-ene-3,12-dione
> <JCHEM_VEBER_RULE>
0
$$$$