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Glyco-diosgenin

CAT: 0926-DG63244-01Size: 0.25 gDry Ice: NoHazardous: No
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CAT#:0926-DG63244-01Size:0.25 g
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CAS Number
1402423-29-3
Synonyms
GDN
Smiles
C[C@@]12[C@@]3 ([C@@] (O[C@@]4 ([C@H]3C) CC[C@@H] (C) CO4) (C[C@]1 ([C@]5 ([C@] (CC2) ([C@]6 (C) C (=CC5) C[C@@H] (OCCC (CO[C@@H]7O[C@H] (CO) [C@@H] (O[C@H]8O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]8O) [C@H] (O) [C@H]7O) CO[C@@H]9O[C@H] (CO) [C@@H] (O[C@H]%10O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]%10O) [C@H] (O) [C@H]9O) CC6) [H]) [H]) [H]) [H]) [H]
Molecular Formula
C56H92O25
Molecular Weight
1,165.31 g/mol
Controlled
No

Chemical Information

Glyco-diosgenin
CAS Number1402423-29-3
PubChem CID162642462
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxybutoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC56H92O25
Molecular Weight1165.3
XLogP-2
Topological Polar Surface Area385
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count25
Rotatable Bond Count18
Heavy Atom Count81
Formal Charge0
Complexity2020
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OCCC(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C56H92O25/c1-24-7-13-56(74-21-24)25(2)37-32(81-56)16-31-29-6-5-27-15-28(8-11-54(27,3)30(29)9-12-55(31,37)4)71-14-10-26(22-72-50-46(69)42(65)48(35(19-59)77-50)79-52-44(67)40(63)38(61)33(17-57)75-52)23-73-51-47(70)43(66)49(36(20-60)78-51)80-53-45(68)41(64)39(62)34(18-58)76-53/h5,24-26,28-53,57-70H,6-23H2,1-4H3/t24-,25+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56-/m1/s1
InChIKey
LKBFXDNKNZXHHW-OWZYDGQDSA-N
Chemical Structure
2D Structure
2D structure of Glyco-diosgenin
CAS: 1402423-29-3
CID: 162642462
Formula: C56H92O25
MW: 1165.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1165.3
XLogP3-2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count25
Rotatable Bond Count18
Exact Mass1164.59276842
Monoisotopic Mass1164.59276842
Topological Polar Surface Area385 Ų
Heavy Atom Count81
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count31
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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