Mrv1652305142121492D
36 39 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
-1.9819 3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7836 2.4042 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
5.0521 2.8973 0.0000 C 0 0 0 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
3.9720 1.9618 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
-1.6990 0.8704 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
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
-1.1589 2.4296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1913 1.9618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2391 1.4941 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
-1.9690 2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 1.8059 0.0000 C 0 0 2 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
-3.0492 1.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 2.4296 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
4.7821 4.3005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5922 2.2736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 3.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 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
6 1 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
16 9 1 0 0 0 0
16 14 2 0 0 0 0
17 15 1 0 0 0 0
18 14 1 0 0 0 0
18 17 1 0 0 0 0
19 10 1 0 0 0 0
20 15 1 0 0 0 0
21 11 1 0 0 0 0
22 17 2 0 0 0 0
23 2 1 0 0 0 0
23 3 1 0 0 0 0
23 19 1 0 0 0 0
23 21 1 0 0 0 0
24 4 1 6 0 0 0
24 12 1 0 0 0 0
24 19 1 0 0 0 0
24 20 1 0 0 0 0
25 5 1 6 0 0 0
25 13 1 0 0 0 0
25 20 1 0 0 0 0
26 18 2 0 0 0 0
27 21 1 0 0 0 0
28 16 1 0 0 0 0
28 22 1 0 0 0 0
29 22 1 0 0 0 0
29 25 1 0 0 0 0
30 6 1 0 0 0 0
31 7 1 0 0 0 0
32 8 1 0 0 0 0
33 9 1 0 0 0 0
19 34 1 1 0 0 0
20 35 1 1 0 0 0
36 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0001591
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=CC(=O)C2=C(O1)O[C@]1(C)CC[C@@]3([H])C(C)(C)C([H])(O)CC[C@]3(C)[C@@]1([H])C2
> <INCHI_IDENTIFIER>
InChI=1S/C25H34O4/c1-6-7-8-9-16-14-18(26)17-15-20-24(4)12-11-21(27)23(2,3)19(24)10-13-25(20,5)29-22(17)28-16/h6-9,14,19-21,27H,10-13,15H2,1-5H3/b7-6+,9-8+/t19-,20+,21?,24-,25+/m0/s1
> <INCHI_KEY>
FOJWCWCXLPXTDX-AICJENJESA-N
> <FORMULA>
C25H34O4
> <MOLECULAR_WEIGHT>
398.543
> <EXACT_MASS>
398.245709575
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
46.50792344644507
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5aR,5bS,9aR,11aR)-8-hydroxy-5b,9,9,11a-tetramethyl-2-[(1E,3E)-penta-1,3-dien-1-yl]-4,5,5a,5b,6,7,8,9,9a,10,11,11a-dodecahydro-1,12-dioxatetraphen-4-one
> <ALOGPS_LOGP>
5.59
> <JCHEM_LOGP>
4.9181815979999985
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489432119124793
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350891706952982
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
127.77969999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.76e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5aR,5bS,9aR,11aR)-8-hydroxy-5b,9,9,11a-tetramethyl-2-[(1E,3E)-penta-1,3-dien-1-yl]-5,5a,6,7,8,9a,10,11-octahydro-1,12-dioxatetraphen-4-one
> <JCHEM_VEBER_RULE>
0
$$$$