Mrv1572004161622422D          

 42 46  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
   -1.4095    0.2826    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
   -0.9009    0.9322    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
    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
    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
   -1.2091    1.6974    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
   -0.5030   -1.1906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20  3  1  0  0  0  0
 21  7  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27  4  1  0  0  0  0
 27 22  1  0  0  0  0
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 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
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 37 22  1  0  0  0  0
 37 25  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40  7  1  0  0  0  0
 41  8  1  0  0  0  0
 42 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002680

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C1=C(/[H])\C(\[H])=C([H])/C(=O)OC2CC3OC4C=C(C)CCC4(COC(=O)\C([H])=C(C)/CCOC1C(C)O)C2(C)C31CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5-,8-6-,19-14-

> <INCHI_KEY>
KEEQQEKLEZRLDS-KFCRGRMJSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.88419609279658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12'Z,18'E,20'Z)-17'-(1-hydroxyethyl)-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',22'-dione

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.2654564479999983

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.59855647574096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4514317955785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038607496097322

> <JCHEM_POLAR_SURFACE_AREA>
103.82000000000001

> <JCHEM_REFRACTIVITY>
138.42119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12'Z,18'E,20'Z)-17'-(1-hydroxyethyl)-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',22'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3711

> <NAME>
Roridin E

> <CAS>
16891-85-3

> <SYNONYMS>
Roridin e; Roridine E

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

$$$$