Mrv0541 02241205412D          

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M  END
> <DATABASE_ID>
T3D3094

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@]34O)OC(C)=O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)OC1CC(OC)C(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17?,20-,21+,22+,23-,24?,25+,27?,28+,29?,30+,31-,32+/m1/s1

> <INCHI_KEY>
JLPDBLFIVFSOCC-UJQZKUKMSA-N

> <FORMULA>
C32H48O9

> <MOLECULAR_WEIGHT>
576.7181

> <EXACT_MASS>
576.329833134

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
63.3856528536424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,10R,11S,13S,14R,15R)-11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.9467600819999995

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.159280547521593

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.819477159430852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.203886689169476

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
148.45109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,10R,11S,13S,14R,15R)-11-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3094

> <NAME>
Oleandrin

> <CAS>
465-16-7

> <SYNONYMS>
Corrigen; Foliandrin

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Lachrymator; Natural Compound

$$$$