Mrv1652306031608272D          

 31 33  0  0  0  0            999 V2000
    4.3484    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984   -0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578    0.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0841   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -1.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -3.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    1.5065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -1.8831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831   -0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567   -1.2902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 21  7  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  2  0  0  0  0
 25 18  2  0  0  0  0
 26 20  1  0  0  0  0
 29 13  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31  6  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  2  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044657

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)COS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3

> <INCHI_KEY>
IKVZCNHNKCXZHZ-UHFFFAOYSA-N

> <FORMULA>
C23H36O7S

> <MOLECULAR_WEIGHT>
456.59

> <EXACT_MASS>
456.218174673

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.0818183025271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-(methanesulfonyloxy)acetate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.5341941006666664

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.235285778524865

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.425530777310811

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0500695982486423

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
114.99509999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl (methanesulfonyloxy)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl[(methylsulfonyl)oxy]acetate

> <CAS>
60924-38-1

$$$$