Mrv0541 02231220502D          

 52 55  0  0  1  0            999 V2000
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   19.3810   -8.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3537   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8137   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3842   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8067   -8.9758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0260   -5.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6406   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4478   -4.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7041   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3778   -8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6618   -9.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1532   -3.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5113   -3.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9490   -8.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2329   -9.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5200   -8.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8040   -9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3750   -9.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6621   -8.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9460   -9.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2333   -8.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1602   -8.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0425   -6.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 52  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0006738

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-44(47)48-39-31-33-45(5)38(35-39)27-28-40-42-30-29-41(37(4)25-23-24-36(2)3)46(42,6)34-32-43(40)45/h27,36-37,39-43H,7-26,28-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1

> <INCHI_KEY>
VHYWECIJXTVRSG-TVDLSCFRSA-N

> <FORMULA>
C46H82O2

> <MOLECULAR_WEIGHT>
667.1421

> <EXACT_MASS>
666.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
91.5473536815463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl nonadecanoate

> <ALOGPS_LOGP>
10.88

> <JCHEM_LOGP>
15.367648928000001

> <ALOGPS_LOGS>
-7.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
208.01089999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl nonadecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006738

> <GENERIC_NAME>
CE(19:0)

> <SYNONYMS>
19:0 Cholesterol ester; cholest-5-en-3beta-yl nonadecanoate; cholest-5-en-3beta-yl nonadecanoic acid; Cholesteryl nonadecanoate; Cholesteryl nonadecanoic acid

$$$$