Mrv1652305142121312D
35 38 0 0 1 0 999 V2000
1.1811 0.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2787 -0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 -3.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 -3.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1256 -3.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5681 -0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8726 -3.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -3.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1509 -2.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1089 -2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4657 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -2.6190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3872 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2221 -1.2851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7994 -2.2860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7066 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 -2.0496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8973 -1.4668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3317 -2.6981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5482 -2.6322 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0474 -2.3343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6161 -0.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0528 -0.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2087 -3.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 -1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3450 0.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -0.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 -1.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6160 -1.8266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1837 -0.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 10 2 0 0 0 0
16 3 1 1 0 0 0
16 11 1 0 0 0 0
17 6 2 0 0 0 0
17 14 1 0 0 0 0
18 10 1 6 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
21 7 1 0 0 0 0
22 17 1 0 0 0 0
22 19 1 0 0 0 0
22 20 1 0 0 0 0
23 4 1 6 0 0 0
23 8 1 0 0 0 0
23 12 1 0 0 0 0
23 21 1 0 0 0 0
24 5 1 6 0 0 0
24 13 1 0 0 0 0
24 19 1 0 0 0 0
25 9 1 0 0 0 0
25 16 1 0 0 0 0
25 21 1 0 0 0 0
26 14 2 0 0 0 0
27 20 2 0 0 0 0
24 28 1 1 0 0 0
29 18 1 0 0 0 0
25 29 1 1 0 0 0
30 6 1 0 0 0 0
16 31 1 6 0 0 0
18 32 1 1 0 0 0
19 33 1 6 0 0 0
21 34 1 1 0 0 0
22 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0001196
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C(C=O)\[C@]2([H])C(=O)C[C@@](C)(O)[C@@]2([H])C[C@@]2(C)CC[C@@]3(O[C@]([H])(C[C@]3([H])C)C=C(C)C)[C@]2([H])C1
> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22-,23+,24+,25-/m0/s1
> <INCHI_KEY>
MWYYLZRWWNBROW-RXAKKKFQSA-N
> <FORMULA>
C25H36O4
> <MOLECULAR_WEIGHT>
400.559
> <EXACT_MASS>
400.261359639
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
46.23616996867605
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1'S,2S,3S,3'R,5R,7'R,9'E,11'R,14'R)-14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde
> <ALOGPS_LOGP>
3.85
> <JCHEM_LOGP>
3.535256972666666
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.948071183160895
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.615091202879062
> <JCHEM_PKA_STRONGEST_BASIC>
-2.989416208149593
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
115.04379999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.76e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,3S,3'R,5R,7'R,9'E,11'R,14'R)-14'-hydroxy-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)-12'-oxospiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecan]-9'-ene-10'-carbaldehyde
> <JCHEM_VEBER_RULE>
0
$$$$