Mrv0541 05061305352D          

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    0.4210    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1355    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1355    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024925

> <DATABASE_NAME>
chemdb

> <SMILES>
CS\C=C/C(=O)OC1CCC2CC34OC3(C(C)C(=O)O4)C(OC(=O)C(\C)=C\C)C2(C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7S/c1-7-13(2)19(26)29-21-22(5)14(3)17(28-18(25)10-11-32-6)9-8-16(22)12-23-24(21,31-23)15(4)20(27)30-23/h7,10-11,14-17,21H,8-9,12H2,1-6H3/b11-10-,13-7+

> <INCHI_KEY>
DDMWYCBISCBTIJ-PCGFSOLGSA-N

> <FORMULA>
C24H32O7S

> <MOLECULAR_WEIGHT>
464.572

> <EXACT_MASS>
464.186874068

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36561395427766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
5.031180088666665

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.611391273439548

> <JCHEM_PKA_STRONGEST_BASIC>
-4.460879317246736

> <JCHEM_POLAR_SURFACE_AREA>
91.43

> <JCHEM_REFRACTIVITY>
119.25929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,13-trimethyl-5-{[(2Z)-3-(methylsulfanyl)prop-2-enoyl]oxy}-12-oxo-11,14-dioxatetracyclo[8.3.1.0¹,¹⁰.0³,⁸]tetradecan-2-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eremopetasitenin B2

> <CAS>
189100-15-0

$$$$