Mrv1572004161622422D          

 42 46  0  0  0  0            999 V2000
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    9.3534   -3.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1211   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0838   -1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1152   -5.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4638   -4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953   -3.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   -3.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860   -2.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7258    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -2.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2814   -1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7487   -3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0379   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281    0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6512   -1.7902    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
 17  1  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM002678

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6+

> <INCHI_KEY>
NSFWWJIQIKBZMJ-KQQUZDAGSA-N

> <FORMULA>
C29H40O9

> <MOLECULAR_WEIGHT>
532.63

> <EXACT_MASS>
532.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.07534815190014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18'E,20'E)-12'-hydroxy-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',18',20'-triene-11',22'-dione

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.284845258999999

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.456350248358898

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473109505245144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.038598266164416

> <JCHEM_POLAR_SURFACE_AREA>
124.05000000000001

> <JCHEM_REFRACTIVITY>
139.00969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(18'E,20'E)-12'-hydroxy-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',18',20'-triene-11',22'-dione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3709

> <NAME>
Roridin A

> <CAS>
14729-29-4

> <SYNONYMS>
Roridan A; Roridin a; Roridine A

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

$$$$