Mrv0541 02241205042D          

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M  END
> <DATABASE_ID>
T3D1128

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC1=CC=C(OC1=O)C(C)C(O)C(\C)=C\C\C=C(/C)C\C(C)=C\C(\C)=C\CC(O)C(C)C(O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+

> <INCHI_KEY>
OTNYCNDIGKWKTO-RCXJYNBZSA-N

> <FORMULA>
C34H52O5

> <MOLECULAR_WEIGHT>
540.7737

> <EXACT_MASS>
540.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
62.630550115522205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]-2H-pyran-2-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.684889255333333

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.442136127291093

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.903658069890536

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8830414426204145

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
168.65380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1128

> <NAME>
Manganese chloride

> <CAS>
7773-01-5

> <SYNONYMS>
Hyperchloride of managnese; Manganese dichloride; Manganese(II) chloride; Manganous chloride; MnCl2

> <TYPES>
Inorganic Compound; Organic Compound; Manganese Compound; Ester; Food Toxin; Synthetic Compound

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