Structure #1
Mrv0541 02241222252D
50 53 0 0 0 0 999 V2000
14.6553 -7.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9409 -7.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6553 -8.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0843 -8.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7987 -8.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3698 -7.4265 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0843 -6.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7987 -5.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2978 -7.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7828 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3698 -6.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0843 -7.0140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0843 -7.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7987 -7.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5132 -7.0140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5132 -6.1890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5132 -5.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5132 -7.8390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7268 -5.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0123 -4.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1558 -5.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1558 -5.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8702 -4.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5833 -4.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2978 -5.1091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4412 -4.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4412 -3.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2978 -5.9341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0123 -5.5216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3698 -8.2515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3698 -9.0765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9409 -8.2515 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2264 -8.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2264 -9.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9408 -9.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5120 -9.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9408 -10.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6553 -11.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6553 -11.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3698 -12.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3698 -13.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0842 -13.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0842 -14.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7987 -14.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5131 -14.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2276 -14.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9420 -14.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6565 -14.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3709 -14.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0854 -14.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 16 1 0 0 0 0
16 28 1 0 0 0 0
16 8 1 0 0 0 0
15 14 1 0 0 0 0
15 9 1 0 0 0 0
12 7 1 0 0 0 0
12 6 1 0 0 0 0
14 12 1 0 0 0 0
14 5 2 0 0 0 0
6 30 1 0 0 0 0
6 11 1 1 0 0 0
6 1 1 0 0 0 0
10 28 1 0 0 0 0
7 8 1 0 0 0 0
10 9 1 0 0 0 0
4 5 1 0 0 0 0
30 3 1 0 0 0 0
30 4 1 0 0 0 0
2 1 1 0 0 0 0
32 3 1 0 0 0 0
32 2 1 0 0 0 0
12 13 1 6 0 0 0
15 18 1 6 0 0 0
16 17 1 1 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 25 1 0 0 0 0
25 28 1 0 0 0 0
21 26 1 0 0 0 0
23 21 1 0 0 0 0
21 22 1 0 0 0 0
25 24 1 6 0 0 0
26 27 2 0 0 0 0
28 29 1 6 0 0 0
30 31 1 6 0 0 0
32 33 1 1 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
33 34 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0033028
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC=C3[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC[C@]23[H])C1
> <INCHI_IDENTIFIER>
InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h13-14,25,33,35-37,39-41H,4,8-12,15-24,26-32H2,1-3,5-7H3/b14-13-/t35-,36+,37+,39-,40+,41+,43+,44-/m1/s1
> <INCHI_KEY>
SYZHHZICOBPDNN-ADJCQIKLSA-N
> <FORMULA>
C44H74O2
> <MOLECULAR_WEIGHT>
635.0572
> <EXACT_MASS>
634.568881612
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
83.54539706680185
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-yl (9Z)-hexadec-9-enoate
> <ALOGPS_LOGP>
10.70
> <JCHEM_LOGP>
13.61139456166667
> <ALOGPS_LOGS>
-7.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.04152006517233
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
199.65059999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.57e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
episteryl palmitoleate
> <JCHEM_VEBER_RULE>
0
$$$$