Mrv0541 02241217292D          

 23 25  0  0  0  0            999 V2000
   -1.1485   -0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6408    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2974    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -2.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    1.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    2.2974    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  7  1  0  0  0  0
  2 11  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
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029222

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCCC2(C)C1CCC1(C=O)C2CC=C(CC1O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3

> <INCHI_KEY>
UDKRLAJJSYRYRU-UHFFFAOYSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.4504

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0123243201233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4H,4aH,5H,6H,6aH,7H,8H,11H,11aH,11bH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.014821592666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.445364803023022

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0413974351577293

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
91.67259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-4,4,11b-trimethyl-1H,2H,3H,4aH,5H,6H,7H,8H,11H,11aH-cyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galanal A

> <CAS>
104086-74-0

> <SYNONYMS>
Galanal B

$$$$