Mrv0541 05061309172D          

 26 30  0  0  0  0            999 V2000
    1.3105    4.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    3.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9410    0.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    2.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    2.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    2.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    4.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023    4.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    3.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20  3  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030368

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1CC2C(C)(CO)CCCC2(C)C2CCC3CC12C1OC31C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O4/c1-13(24)25-17-10-16-19(2,12-23)8-5-9-20(16,3)15-7-6-14-11-22(15,17)18-21(14,4)26-18/h14-18,23H,5-12H2,1-4H3

> <INCHI_KEY>
YSPZBZPFWJQSQN-UHFFFAOYSA-N

> <FORMULA>
C22H34O4

> <MOLECULAR_WEIGHT>
362.503

> <EXACT_MASS>
362.245709576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.023684045453436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(hydroxymethyl)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.0¹,¹⁰.0⁴,⁹.0¹⁴,¹⁶]heptadecan-2-yl acetate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.8208273633333336

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592292898998593

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2271000001535488

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
97.69009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.0¹,¹⁰.0⁴,⁹.0¹⁴,¹⁶]heptadecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoxysiderol

> <CAS>
22338-62-1

$$$$