Mrv0541 05061308452D          

 30 33  0  0  0  0            999 V2000
   -0.2606   -2.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6261   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6202   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9714   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039   -2.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -1.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29  5  1  0  0  0  0
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 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029725

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)=C23)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-12-6-13(29-5)7-17(26)19(12)22(28)30-18-10-24(4)16-9-23(2,3)8-14(16)21(27)15(11-25)20(18)24/h6-7,14,16,18,21,25-27H,8-11H2,1-5H3

> <INCHI_KEY>
KIBURFBDQVFUHO-UHFFFAOYSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54129967566317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.5905454516666664

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.192238642623007

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761757338749096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.773070752643447

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
113.46379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,4H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2-hydroxy-4-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Armillyl everninate

> <CAS>
102092-44-4

$$$$