Mrv1652305152101362D
28 31 0 0 1 0 999 V2000
7.7187 -2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3049 0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 -1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4486 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1786 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 0.2664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0984 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9086 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 -0.0454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0477 -0.9809 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4782 -0.5132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8284 -0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1786 0.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 -1.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3685 -1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -1.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 0.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -0.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 0.1105 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 9 2 0 0 0 0
12 5 1 0 0 0 0
12 10 1 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
14 13 1 0 0 0 0
15 6 1 0 0 0 0
16 7 1 0 0 0 0
17 12 1 0 0 0 0
18 13 2 0 0 0 0
19 2 1 0 0 0 0
19 3 1 0 0 0 0
19 15 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 15 1 0 0 0 0
20 17 1 0 0 0 0
21 14 2 0 0 0 0
16 22 1 6 0 0 0
23 11 1 0 0 0 0
23 18 1 0 0 0 0
24 17 1 0 0 0 0
24 18 1 0 0 0 0
12 25 1 6 0 0 0
15 26 1 1 0 0 0
16 27 1 1 0 0 0
17 28 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006362
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)CC[C@]2(C)[C@@]3([H])OC4=C(C[C@]3([H])CC[C@@]2([H])C1(C)C)C(=O)C=C(C)O4
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11-9-14(21)13-10-12-5-6-15-19(2,3)16(22)7-8-20(15,4)17(12)24-18(13)23-11/h9,12,15-17,22H,5-8,10H2,1-4H3/t12-,15-,16-,17-,20-/m0/s1
> <INCHI_KEY>
RTMBTHYUTRLJOI-DTDKCHBMSA-N
> <FORMULA>
C20H28O4
> <MOLECULAR_WEIGHT>
332.44
> <EXACT_MASS>
332.198759382
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
37.803125737382786
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5aS,7aS,9S,11aS,11bS)-9-hydroxy-2,8,8,11a-tetramethyl-4,5,5a,6,7,7a,8,9,10,11,11a,11b-dodecahydro-1,12-dioxatetraphen-4-one
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
3.505219852999999
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48933135399381
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351319697395855
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
102.58129999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.76e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5aS,7aS,9S,11aS,11bS)-9-hydroxy-2,8,8,11a-tetramethyl-5a,6,7,7a,9,10,11,11b-octahydro-5H-1,12-dioxatetraphen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$