Mrv0541 05061307592D          

 37 42  0  0  0  0            999 V2000
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    0.5819   -5.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2638    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9889   -4.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028690

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC1=C(CC3C4=C1C(O)=CC(O)=C4OC3(C)C)C2=O

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

> <INCHI_KEY>
CYONWSIQFYQFOS-UHFFFAOYSA-N

> <FORMULA>
C30H30O7

> <MOLECULAR_WEIGHT>
502.555

> <EXACT_MASS>
502.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44342826509516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
5.767477216666666

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.255343136042513

> <JCHEM_PKA_STRONGEST_ACIDIC>
-8.21632997037283

> <JCHEM_PKA_STRONGEST_BASIC>
10.74024641395223

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
142.8054

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,21,23-trihydroxy-8,8,18,18-tetramethyl-5-(3-methylbut-2-en-1-yl)-3,7,19-trioxahexacyclo[15.6.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²⁰,²⁴]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artonin A

> <CAS>
124721-15-9

$$$$