Mrv0541 02241207522D          

 41 48  0  0  0  0            999 V2000
   -3.5758   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    2.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    1.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    0.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092   -0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -0.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245    1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    3.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -3.1814    0.0000 C   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
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 39  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 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 31  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  1  0  0  0  0
 26 37  2  0  0  0  0
 33 34  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023324

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC12CC=CC(=O)C1(C)C1CCC3(O)C(=O)OC4(C)C5CC6(C)C7C(=O)C(OC347)(OCC6C(=O)O5)C1CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O11/c1-5-37-28-9-6-7-17(31)25(28,3)14-8-10-27(36)23(35)40-26(4)19-12-24(2)16(22(34)39-19)13-38-29(15(14)11-18(28)32)21(33)20(24)30(26,27)41-29/h6-7,14-16,18-20,32,36H,5,8-13H2,1-4H3

> <INCHI_KEY>
GCRPDPKXRPYCEV-UHFFFAOYSA-N

> <FORMULA>
C30H36O11

> <MOLECULAR_WEIGHT>
572.6002

> <EXACT_MASS>
572.225761994

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
56.36371943147399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.756231060333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.528177316491435

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.676481151155816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2665814887028555

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
137.24099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-ethoxy-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.1¹⁸,²⁷.0¹,⁵.0²,²⁴.0⁸,¹⁷.0⁹,¹⁴.0²¹,²⁶]nonacos-11-ene-4,10,22,29-tetrone

> <JCHEM_VEBER_RULE>
0

> <NAME>
5alpha-Ethoxy-6beta-hydroxy-5,6-dihydrophysalin B

$$$$