Mrv0541 02241211082D          

 28 31  0  0  0  0            999 V2000
    2.1366    2.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8295    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067    3.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352   -2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -2.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0137   -2.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    3.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -2.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027505

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C(O)CCC2(C)C(COC3=CC(=O)OC4=CC=CC=C34)C(=C)CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O4/c1-15-9-10-20-23(2,3)21(25)11-12-24(20,4)17(15)14-27-19-13-22(26)28-18-8-6-5-7-16(18)19/h5-8,13,17,20-21,25H,1,9-12,14H2,2-4H3

> <INCHI_KEY>
WLYRUZQGIVCRDD-UHFFFAOYSA-N

> <FORMULA>
C24H30O4

> <MOLECULAR_WEIGHT>
382.4926

> <EXACT_MASS>
382.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.489441697571074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
3.8520485486666667

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489413240225534

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8350899210506041

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
109.77449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Foetidin

> <CAS>
97165-40-7

$$$$