Mrv0541 05061305012D          

 36 41  0  0  0  0            999 V2000
    9.0978    2.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3064    3.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    2.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4412    2.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    3.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8889    3.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    4.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1797    3.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235    3.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280    3.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23  3  1  0  0  0  0
 23  9  1  0  0  0  0
 24  4  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25  5  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 17  1  0  0  0  0
 26 23  1  0  0  0  0
 27 11  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  2  0  0  0  0
 30 19  2  0  0  0  0
 31 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 20  1  0  0  0  0
 35 22  1  0  0  0  0
 36 21  1  0  0  0  0
 36 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024152

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC4OC44C(=O)C=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,20-21,32-34H,8-13H2,1-5H3

> <INCHI_KEY>
DHNMHYCYRGRLRY-UHFFFAOYSA-N

> <FORMULA>
C28H36O8

> <MOLECULAR_WEIGHT>
500.5806

> <EXACT_MASS>
500.241018128

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
52.823146129141335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-ene-3,6-dione

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
2.5419800180000003

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.838525145887303

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.717330524377129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.201030312637884

> <JCHEM_POLAR_SURFACE_AREA>
133.66

> <JCHEM_REFRACTIVITY>
128.92769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-ene-3,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Withaperuvin E

$$$$