1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C25H26O12/c1-11(26)34-10-18-20(28)22(30)23(31)25(37-18)36-17-9-16-19(21(29)24(17)33-3)14(27)8-15(35-16)12-4-6-13(32-2)7-5-12/h4-9,18,20,22-23,25,28-31H,10H2,1-3H3/t18?,20-,22+,23?,25-/m1/s1

2.1.3 InChI Key

FHBWUJAADRENKL-YYBMTHDGSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)OC)O)O)O

2.1.5 Isomeric SMILES

CC(=O)OCC1[C@H]([C@@H](C([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)OC)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Lantanoside

2.2.2 Depositor-Supplied Synonyms

1. Lantanoside

2. Chebi:184542

3. Lmpk12111157

4. [(3s,4s,6s)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl Acetate

2.3 Create Date

2009-11-16

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₆O₁₂
Molecular Weight	518.5 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	8
Exact Mass	518.14242626 g/mol
Monoisotopic Mass	518.14242626 g/mol
Topological Polar Surface Area	170 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	840
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Lantanoside

Lantanoside

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