Mrv1652306031609452D          

 34 38  0  0  1  0            999 V2000
    2.9518   -3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -1.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    1.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888   -0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -1.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8178   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449   -1.1542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8723   -0.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945   -0.9347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3791   -0.6266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2789   -2.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -1.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    1.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    0.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -2.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916    1.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -0.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -0.8164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -1.3461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  6  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 11  1  0  0  0  0
 22  2  1  6  0  0  0
 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23  3  1  6  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  2  0  0  0  0
 25 14  2  0  0  0  0
 26 19  2  0  0  0  0
 27 21  2  0  0  0  0
 28  4  1  0  0  0  0
 28  9  1  0  0  0  0
 29  8  1  0  0  0  0
 29 20  1  0  0  0  0
 30 10  1  0  0  0  0
 13 30  1  1  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
 32 12  1  0  0  0  0
 13 33  1  6  0  0  0
 15 34  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM045842

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C12CCC(=O)[C@@]1(C)C[C@@]([H])(OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@]([H])(COC)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12?,13-,15-,22+,23+/m1/s1

> <INCHI_KEY>
QDLHCMPXEPAAMD-ZGSWIPFCSA-N

> <FORMULA>
C23H24O8

> <MOLECULAR_WEIGHT>
428.437

> <EXACT_MASS>
428.147117733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.001345201488085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.4426177013333332

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.667613949704254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.18707004101998

> <JCHEM_POLAR_SURFACE_AREA>
109.11000000000001

> <JCHEM_REFRACTIVITY>
106.85719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.0^{2,10}.0^{5,9}.0^{15,19}]nonadeca-2(10),12(19),14-trien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Wortmannin

> <CAS>
19545-26-7

$$$$