1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13?,14-,15-,16+,17-,19+,21?,22?,23?/m1/s1

2.1.3 InChI Key

QQUHMASGPODSIW-RPLHGOISSA-N

2.1.4 Canonical SMILES

CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O

2.1.5 Isomeric SMILES

CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Albiflorin

2.2.2 Depositor-Supplied Synonyms

1. Albiflorin

2. 39011-90-0

3. [4-hydroxy-6-methyl-8-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl Benzoate

4. Schembl21315817

5. Dtxsid70959854

6. Hms3886f14

7. S9039

8. Akos015896756

9. Ccg-269548

10. [1-(hexopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0~3,9~]nonan-9-yl]methyl Benzoate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₈O₁₁
Molecular Weight	480.5 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	7
Exact Mass	480.16316171 g/mol
Monoisotopic Mass	480.16316171 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	830
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Albiflorin

Albiflorin

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