Mrv1652305152100372D
28 30 0 0 1 0 999 V2000
3.4102 2.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2930 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 0.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2599 2.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2190 0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6307 0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0800 1.6588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0440 0.9155 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0774 2.6084 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1126 1.6859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6307 1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 1.8423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4354 1.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2757 -0.0114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3941 0.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4684 3.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 1.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 2.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 0.9155 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 2.5899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 2.1857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 1.1894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 2.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
10 3 2 0 0 0 0
11 5 1 0 0 0 0
11 9 1 1 0 0 0
12 8 1 0 0 0 0
13 7 1 0 0 0 0
14 7 1 0 0 0 0
15 10 1 0 0 0 0
14 15 1 1 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 13 1 0 0 0 0
18 4 1 6 0 0 0
18 6 1 0 0 0 0
18 10 1 0 0 0 0
18 12 1 0 0 0 0
19 8 1 0 0 0 0
13 20 1 6 0 0 0
21 17 2 0 0 0 0
22 14 1 0 0 0 0
22 17 1 0 0 0 0
11 23 1 6 0 0 0
12 24 1 6 0 0 0
13 25 1 1 0 0 0
14 26 1 6 0 0 0
27 15 1 0 0 0 0
16 28 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004761
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@]([H])(OC1=O)C1([H])C(=C)[C@]2(C)CC[C@]([H])(C(C)C)[C@@]1([H])[C@]2([H])CO
> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-9(2)11-5-6-18(4)10(3)15(16(11)12(18)8-19)14-7-13(20)17(21)22-14/h9,11-16,19-20H,3,5-8H2,1-2,4H3/t11-,12+,13-,14+,15?,16+,18+/m1/s1
> <INCHI_KEY>
PTGFDIFCKGMAJK-HBBNERDWSA-N
> <FORMULA>
C18H28O4
> <MOLECULAR_WEIGHT>
308.418
> <EXACT_MASS>
308.198759382
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
34.41962268135778
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3R,5S)-3-hydroxy-5-[(1R,4R,5S,8S)-8-(hydroxymethyl)-1-methyl-7-methylidene-4-(propan-2-yl)bicyclo[3.2.1]octan-6-yl]oxolan-2-one
> <ALOGPS_LOGP>
1.46
> <JCHEM_LOGP>
1.6763754800000006
> <ALOGPS_LOGS>
-2.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.65296108821207
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.619093140490563
> <JCHEM_PKA_STRONGEST_BASIC>
-1.20099454918955
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
83.36659999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-3-hydroxy-5-[(1R,4R,5S,8S)-8-(hydroxymethyl)-4-isopropyl-1-methyl-7-methylidenebicyclo[3.2.1]octan-6-yl]oxolan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$