Mrv0541 02241220112D          

 38 43  0  0  0  0            999 V2000
   -3.6064   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -2.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -2.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -2.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -1.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -0.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915   -3.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378   -1.7759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991   -1.9881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429    0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781   -3.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -1.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -1.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 22 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
 29 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030894

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C1CC(C)=C(C)C(=O)O1)C1=CC(OC(C)=O)C2(O)C3CC4OC44C(O)C=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,23-25,33,35H,9-11,13H2,1-6H3

> <INCHI_KEY>
PLPXOWZTDPJPHC-UHFFFAOYSA-N

> <FORMULA>
C30H38O8

> <MOLECULAR_WEIGHT>
526.6179

> <EXACT_MASS>
526.256668192

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
56.63071121362462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.8979490179999985

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.617999867149305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.962631011294032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4735902737671163

> <JCHEM_POLAR_SURFACE_AREA>
122.66

> <JCHEM_REFRACTIVITY>
138.0801

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadeca-4,14-dien-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Withangulatin A

> <CAS>
120824-03-5

$$$$