Mrv0541 05061307062D          

 29 32  0  0  0  0            999 V2000
    6.9375    2.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5597    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7316    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    2.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7496    2.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    2.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    1.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    3.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    0.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    2.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    1.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  6  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20  7  1  0  0  0  0
 21  3  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22 10  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 18  1  0  0  0  0
 25 16  2  0  0  0  0
 26 17  2  0  0  0  0
 27 24  1  0  0  0  0
 28 14  1  0  0  0  0
 28 16  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027617

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC1(O)CC23CC1CCC2C1(C)CCCC(C)(COC(C)=O)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O5/c1-16(25)28-14-21(3)9-5-10-22(4)19(21)8-11-23-12-18(6-7-20(22)23)24(27,13-23)15-29-17(2)26/h18-20,27H,5-15H2,1-4H3

> <INCHI_KEY>
OQDCKOUFTOKDOD-UHFFFAOYSA-N

> <FORMULA>
C24H38O5

> <MOLECULAR_WEIGHT>
406.5555

> <EXACT_MASS>
406.271924326

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.288258053043684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-[(acetyloxy)methyl]-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.203146448666666

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752230216807543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3445745031683813

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
109.17239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-[(acetyloxy)methyl]-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Annocherin A

> <CAS>
218281-62-0

$$$$