Mrv1572004161622422D          

 40 44  0  0  0  0            999 V2000
    6.9658    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    3.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873    2.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685    0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -0.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2456    0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2038    2.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5114   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638   -1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    0.9322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -2.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    2.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050    1.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2585   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -1.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1279   -2.0215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -0.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -2.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739    3.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  1  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  2  0  0  0  0
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 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
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 39  7  1  0  0  0  0
 40 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002691

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]/C1=C([H])/C(=O)OCC\C(C)=C([H])/C(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)/C([H])=C\1/[H])C3(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4-,7-5-,18-13-

> <INCHI_KEY>
GXCGYHWSYNQVHU-ZUQADSPVSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72513687155633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12'Z,18'E,20'Z)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',17',22'-trione

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.535591788999999

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.476469394705845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9205846388510976

> <JCHEM_POLAR_SURFACE_AREA>
100.66000000000001

> <JCHEM_REFRACTIVITY>
127.92519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12'Z,18'E,20'Z)-5',13',25'-trimethyl-2',10',16',23'-tetraoxaspiro[oxirane-2,26'-tetracyclo[22.2.1.0³,⁸.0⁸,²⁵]heptacosane]-4',12',18',20'-tetraene-11',17',22'-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3722

> <NAME>
Verrucarin J

> <CAS>
4643-58-7

> <SYNONYMS>
2',3'-Didehydro-2'-deoxyverrucarin A; Muconomycin B; Verrucarin j; Verrucarin J, stereoisomer

> <TYPES>
Organic Compound; Ether; Ester; Mycotoxin; Lachrymator; Fungal Toxin; Natural Compound; PFAS

$$$$