Mrv0541 02231219472D          

 31 34  0  0  1  0            999 V2000
    9.1518   -8.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4422   -7.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6010   -6.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6010   -6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8865   -7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815   -5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8865   -5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4214   -7.2904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3815   -7.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -6.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631   -6.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -8.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   -5.0119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6010   -5.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4147   -8.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6568   -6.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1588   -8.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4277   -6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6431   -8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747   -7.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4450   -4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8679   -8.1557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0869   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7015   -4.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5086   -3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649   -3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2139   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722   -2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229   -8.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003822

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1

> <INCHI_KEY>
XUGISPSHIFXEHZ-JUTJDYIZSA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.6902

> <EXACT_MASS>
428.36543078

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.696553706104574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.554014441

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003272146910708

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
129.76799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0003822

> <GENERIC_NAME>
Cholesteryl acetate

> <SYNONYMS>
(-)-Cholesteryl acetate; (3b)-Cholest-5-en-3-ol acetate; 3-Cholesteryl acetate; 3b-Acetoxycholest-5-ene; Cholest-5-en-3b-ol acetate; Cholest-5-en-3b-yl acetate; Cholesterin acetate; Cholesterol 3-acetate; Cholesterol 3b-acetate; Cholesterol acetate

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