Mrv1652305152106202D
26 28 0 0 1 0 999 V2000
1.3474 -0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 2.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9764 3.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0832 2.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5832 2.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7953 0.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7238 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4628 0.3546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5395 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8816 1.6600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3889 0.6901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6353 1.9955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1426 0.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 1.9955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3027 1.5106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6258 0.9889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 -0.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 1.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 0.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2141 2.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1034 -0.1653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 2.4805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0564 1.1751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 2.2505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 6 0 0 0
9 6 1 0 0 0 0
10 2 1 0 0 0 0
11 6 1 0 0 0 0
12 9 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 3 1 0 0 0 0
15 4 1 0 0 0 0
15 7 1 0 0 0 0
15 13 1 0 0 0 0
16 5 1 1 0 0 0
16 7 1 0 0 0 0
16 8 1 0 0 0 0
17 12 1 0 0 0 0
17 13 1 0 0 0 0
17 16 1 0 0 0 0
18 10 2 0 0 0 0
19 14 2 0 0 0 0
17 20 1 6 0 0 0
21 8 1 0 0 0 0
21 14 1 0 0 0 0
22 10 1 0 0 0 0
11 22 1 6 0 0 0
9 23 1 1 0 0 0
11 24 1 1 0 0 0
12 25 1 6 0 0 0
13 26 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0012928
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12[C@]([H])(C[C@@]([H])(C)[C@]3([H])C(=O)OC[C@@](C)(CC1(C)C)[C@]23O)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H26O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-13,20H,6-8H2,1-5H3/t9-,11+,12-,13+,16-,17-/m1/s1
> <INCHI_KEY>
MFOUCDNLAFNKML-SVLWDWOGSA-N
> <FORMULA>
C17H26O5
> <MOLECULAR_WEIGHT>
310.39
> <EXACT_MASS>
310.178023937
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
32.892980324659305
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4R,8S,9R,11S,12S)-12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
1.4604139906666662
> <ALOGPS_LOGS>
-2.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.584841361585251
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4177903884426097
> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001
> <JCHEM_REFRACTIVITY>
78.63969999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.11e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,8S,9R,11S,12S)-12-hydroxy-2,2,4,9-tetramethyl-7-oxo-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-11-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$