Mrv1652305152102162D
39 42 0 0 1 0 999 V2000
6.1323 3.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8593 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8933 0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 3.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3222 3.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 3.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 3.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 2.8973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9720 1.9618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1618 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 1.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1589 2.4296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2420 2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 1.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4614 2.7414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8116 0.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 3.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 3.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2051 2.1483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 2.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8623 3.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 2.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7792 2.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
15 2 1 6 0 0 0
15 8 1 0 0 0 0
16 3 1 1 0 0 0
17 13 2 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
19 13 1 0 0 0 0
19 18 1 0 0 0 0
20 14 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
23 15 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 18 2 0 0 0 0
25 24 1 0 0 0 0
26 4 1 0 0 0 0
26 5 1 0 0 0 0
21 26 1 6 0 0 0
27 6 1 6 0 0 0
27 11 1 0 0 0 0
27 20 1 0 0 0 0
27 22 1 0 0 0 0
28 7 1 6 0 0 0
28 12 1 0 0 0 0
28 20 1 0 0 0 0
29 19 2 0 0 0 0
30 23 2 0 0 0 0
31 24 2 0 0 0 0
32 26 1 0 0 0 0
33 21 1 0 0 0 0
33 22 1 0 0 0 0
34 25 1 0 0 0 0
34 28 1 0 0 0 0
15 35 1 1 0 0 0
16 36 1 6 0 0 0
37 20 1 0 0 0 0
21 38 1 1 0 0 0
22 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0006910
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CC)C(=O)[C@@]([H])(C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@@]4([H])O[C@]([H])(CC[C@]4(C)C3([H])C2)C(C)(C)O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13,15-16,20-22,32H,8-12,14H2,1-7H3/t15-,16-,20?,21+,22+,27+,28+/m0/s1
> <INCHI_KEY>
NTPNSKLZWVYKGK-DMBAJPFZSA-N
> <FORMULA>
C28H40O6
> <MOLECULAR_WEIGHT>
472.622
> <EXACT_MASS>
472.282489008
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
53.27430309606177
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-2,3,4,4a,4b,5,6,9,10a,11,12,12a-dodecahydro-1,10-dioxatetraphene-6,9-dione
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
4.668173634
> <ALOGPS_LOGS>
-5.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.88643114496645
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.326104959527221
> <JCHEM_PKA_STRONGEST_BASIC>
-3.093556462470996
> <JCHEM_POLAR_SURFACE_AREA>
89.9
> <JCHEM_REFRACTIVITY>
131.55609999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.58e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-4a,10a-dimethyl-8-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-2,3,4,4b,5,11,12,12a-octahydro-1,10-dioxatetraphene-6,9-dione
> <JCHEM_VEBER_RULE>
0
$$$$