Mrv0541 02241221572D          

 30 33  0  0  0  0            999 V2000
   -3.2476   -1.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8892    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634   -2.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674    2.4857    0.0000 O   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 26  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034720

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2C(OC1=O)C1C(CO)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3

> <INCHI_KEY>
ICJJPTZLMALYBH-UHFFFAOYSA-N

> <FORMULA>
C23H24O7

> <MOLECULAR_WEIGHT>
412.4325

> <EXACT_MASS>
412.152203122

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.7847519600213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
1.812504084333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27643674491664

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496351675318538

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605588287085547

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
107.91599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
11b,13-Dihydrolactucopicrin

> <CAS>
125519-47-3

$$$$