Mrv0541 02241218352D          

 27 30  0  0  0  0            999 V2000
   -0.3532    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838    0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -0.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715   -2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3601    2.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    2.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  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
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029693

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-6-26-17-13-10-12(11(2)3)15(23)16(24)14(13)22-9-7-8-21(4,5)19(22)18(17)27-20(22)25/h10-11,17-19,23-24H,6-9H2,1-5H3

> <INCHI_KEY>
HEUIVINVBVPWCU-UHFFFAOYSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.4706

> <EXACT_MASS>
374.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.025456030131224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.578278723666665

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.849957833907016

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.178519861432273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192369937435191

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
102.21339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-ethoxy-3,4-dihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Ethylrosmanol

> <CAS>
111200-01-2

$$$$