Mrv0541 05061308452D          

 36 39  0  0  0  0            999 V2000
    1.5685    4.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660    3.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361    1.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    3.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    2.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637   -1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029727

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O6/c1-26(2)22-10-9-19-20(28(22,5)15-21(32)25(26)35)14-24(34)30(7)18(12-13-29(19,30)6)17(16-31)8-11-23(33)27(3,4)36/h17-18,21-25,31-36H,8-16H2,1-7H3

> <INCHI_KEY>
YRXIDKUVBPMNRA-UHFFFAOYSA-N

> <FORMULA>
C30H52O6

> <MOLECULAR_WEIGHT>
508.7303

> <EXACT_MASS>
508.376389396

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
59.382253982262036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-4,5,16-triol

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.9017941496666662

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.022659973136587

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.420976914706607

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26520082222120667

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
141.621

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,11,15-pentamethyl-14-(1,5,6-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-4,5,16-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fasciculol C

> <CAS>
65694-19-1

$$$$