Mrv0541 02241218292D          

 34 37  0  0  0  0            999 V2000
   -0.1245   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075    0.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248   -1.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    1.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    2.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032056

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(C1=C(O)C(C=O)=C(O)C(C=O)=C1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3

> <INCHI_KEY>
IBLPTYJTKWQCDX-UHFFFAOYSA-N

> <FORMULA>
C28H40O6

> <MOLECULAR_WEIGHT>
472.6136

> <EXACT_MASS>
472.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.68009024302438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
7.634406423666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.756828707589799

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.677256865580053

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5137813161268133

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
133.18099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxy-5-(1-{5-hydroxy-1,1,2,5-tetramethyl-octahydrocyclopropa[e]azulen-2-yl}-3-methylbutyl)benzene-1,3-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Macrocarpal B

> <CAS>
142698-60-0

$$$$