Mrv0541 05061307592D          

 37 41  0  0  0  0            999 V2000
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    5.1407    2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054    3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6271   -0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3177    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028691

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC(C(C)=C)C3=C1C(O)=CC(O)=C3O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O7/c1-13(2)7-8-16-27-15(9-10-30(5,6)37-27)24(33)23-25(34)18-11-17(14(3)4)21-22(29(18)36-28(16)23)19(31)12-20(32)26(21)35/h7,9-10,12,17,31-33,35H,3,8,11H2,1-2,4-6H3

> <INCHI_KEY>
IGNKZOMBJGAKHN-UHFFFAOYSA-N

> <FORMULA>
C30H30O7

> <MOLECULAR_WEIGHT>
502.555

> <EXACT_MASS>
502.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.85630319283595

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
6.148521235999999

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.707432718236879

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.122758984364465

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818247591030992

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
144.6028

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,8,15-tetrahydroxy-19,19-dimethyl-22-(3-methylbut-2-en-1-yl)-10-(prop-1-en-2-yl)-2,20-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artonin B

> <CAS>
124693-70-5

$$$$