Mrv0541 02241222252D          

 50 53  0  0  1  0            999 V2000
   -3.4228   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.6535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4228   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -1.6535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0086   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.8144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0086    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5789   -0.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5789    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -1.2495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285    1.0505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -2.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7782    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5086    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -7.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384   -8.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -3.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5952   -3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1712   -4.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -4.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642   -5.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -5.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -6.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -7.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8075   -7.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -8.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -7.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9484   -8.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -7.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774   -8.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 20  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  2  0  0  0  0
  7  8  1  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 30 17  1  0  0  0  0
 17 21  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  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
  5 22  1  6  0  0  0
  3 23  1  1  0  0  0
 29 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 42 33  1  0  0  0  0
 33 34  2  0  0  0  0
 43 34  1  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
 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
 50 49  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00549

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@]2([H])C1)[C@]1([H])CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]1(C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,23,36-38,40-41H,7-13,16-22,24-34H2,1-6H3/b15-14-/t36-,37+,38+,40-,41+,44+,45-/m1/s1

> <INCHI_KEY>
UQDRGTMESOOVKB-LBIJMCEOSA-N

> <FORMULA>
C45H76O2

> <MOLECULAR_WEIGHT>
649.0837

> <EXACT_MASS>
648.584531676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.90994060440039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
14.111921300333332

> <ALOGPS_LOGS>
-7.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041520418194966

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.1099

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zymosteryl oleate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00549

> <GENERIC_NAME>
zymosteryl oleate

$$$$