Mrv0541 05061308422D          

 30 33  0  0  0  0            999 V2000
   -2.8239    1.5453    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
   -1.4584    1.1244    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
   -2.2626    0.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.2176    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
    2.3570   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1815   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4102    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -1.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788   -0.8733    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
    0.1502    1.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.7175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029660

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(C(=O)OC2CC3(C)C4CC(C)(C)CC4C(O)C(CO)C23O)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O7/c1-11-5-12(17(26)6-16(11)25)20(28)30-18-9-22(4)14-8-21(2,3)7-13(14)19(27)15(10-24)23(18,22)29/h5-6,13-15,18-19,24-27,29H,7-10H2,1-4H3

> <INCHI_KEY>
XAJFXYLALLZDAD-UHFFFAOYSA-N

> <FORMULA>
C23H32O7

> <MOLECULAR_WEIGHT>
420.496

> <EXACT_MASS>
420.214803378

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46205987117393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-decahydro-1H-cyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.9592710846666654

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.792701674775925

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.890654204184587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6705950385477184

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
109.54359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2a,4-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-octahydrocyclobuta[e]inden-2-yl 2,4-dihydroxy-5-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Armillane

> <CAS>
126006-69-7

$$$$