Mrv0541 02241205102D          

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    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    1.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2535

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C2OC22C3CCC4CC(O)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-8-11-30-20(29)12-15)25(3)10-7-18-19(26(25)23(22)32-26)5-4-16-13-17(28)6-9-24(16,18)2/h8,11-12,16-19,21-23,28H,4-7,9-10,13H2,1-3H3

> <INCHI_KEY>
BNZAGRNEEMGADQ-UHFFFAOYSA-N

> <FORMULA>
C26H34O6

> <MOLECULAR_WEIGHT>
442.5446

> <EXACT_MASS>
442.23553882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.285213991506424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-7,11-dimethyl-6-(2-oxo-2H-pyran-4-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-5-yl acetate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.807737002333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396316655187

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.12916363501423

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3564015185196947

> <JCHEM_POLAR_SURFACE_AREA>
85.36000000000001

> <JCHEM_REFRACTIVITY>
116.7761

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-7,11-dimethyl-6-(2-oxopyran-4-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2535

> <NAME>
Cinobufagin

> <CAS>
470-37-1

> <SYNONYMS>
Cino-bufagin; Cinobufagine

> <TYPES>
Organic Compound; Ether; Ester; Frog/Toad Toxin; Animal Toxin; Natural Compound

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