Mrv0541 05061308502D          

 30 34  0  0  0  0            999 V2000
    0.5102    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    2.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    1.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -1.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593   -1.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 13  1  0  0  0  0
 29 14  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029868

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3

> <INCHI_KEY>
DFYFOAFKHRTQLA-UHFFFAOYSA-N

> <FORMULA>
C22H34O8

> <MOLECULAR_WEIGHT>
426.5006

> <EXACT_MASS>
426.225368064

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72897427688042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-2-yl acetate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.26191288600000007

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.122166701644785

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320110998745221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3022929800087146

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
102.65899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinnzeylanine

> <CAS>
62203-47-8

$$$$