Mrv0541 02241222252D
49 52 0 0 1 0 999 V2000
-2.1733 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8959 -1.6509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1733 -2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 -2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 -0.8118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7587 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 0.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 0.3930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6718 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4565 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9228 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 0.6494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6718 1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4736 -0.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6718 -1.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 1.0539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -2.0818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 -0.4151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7587 -1.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -0.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8855 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4565 1.4968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0289 1.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 1.9093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5999 2.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6291 -2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 -3.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3435 -3.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9147 -4.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -4.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 -5.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -5.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 -6.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -7.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0568 -8.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -7.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 -7.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5154 -7.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2299 -8.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
14 10 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 1 0 0 0
23 11 1 0 0 0 0
12 11 1 0 0 0 0
11 17 1 6 0 0 0
8 20 1 0 0 0 0
7 20 1 0 0 0 0
23 20 1 0 0 0 0
24 23 2 0 0 0 0
5 7 1 0 0 0 0
7 16 1 1 0 0 0
1 7 1 0 0 0 0
13 14 1 0 0 0 0
29 14 1 0 0 0 0
14 18 1 6 0 0 0
8 9 1 0 0 0 0
13 12 1 0 0 0 0
6 24 1 0 0 0 0
4 5 1 0 0 0 0
6 5 2 0 0 0 0
2 1 1 0 0 0 0
3 4 1 0 0 0 0
3 2 1 0 0 0 0
3 19 1 1 0 0 0
20 21 1 6 0 0 0
29 22 1 6 0 0 0
28 25 2 0 0 0 0
31 25 1 0 0 0 0
26 31 1 0 0 0 0
27 26 1 0 0 0 0
30 26 1 0 0 0 0
28 29 1 0 0 0 0
31 32 1 6 0 0 0
19 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
36 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 2 0 0 0 0
44 43 1 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
M END
> <DATABASE_ID>
MMDBc0033029
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@]23[H])C1
> <INCHI_IDENTIFIER>
InChI=1S/C44H72O2/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/h13-14,22-25,33-35,37,39-41H,8-12,15-21,26-32H2,1-7H3/b14-13-,23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
> <INCHI_KEY>
YNMORHVGYFUEDW-CPYZXPJNSA-N
> <FORMULA>
C44H72O2
> <MOLECULAR_WEIGHT>
633.0413
> <EXACT_MASS>
632.553231548
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
82.45587071214155
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-yl (9Z)-hexadec-9-enoate
> <ALOGPS_LOGP>
10.77
> <JCHEM_LOGP>
13.191539234666667
> <ALOGPS_LOGS>
-7.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198905878133
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
201.8397
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ergosteryl palmitoleate
> <JCHEM_VEBER_RULE>
0
$$$$