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Lliumoside C

CAT: 0013-GTR19221801-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221801-01Size:100 mg
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Description
Lliumoside C is a bioactive small molecule compound suitable for research applications. It has been investigated in vitro for its potential biological activities, making it a candidate for pharmacological and biochemical studies.
CAS Number
56126-13-7
Smiles
CC (CCC1 (O) OC2CC3C4CC=C5CC (CCC5 (C) C4CCC3 (C) C2C1C) OC1OC (COC2OC (COC3OC (C) C (OC4OC (C) C (OC5OC (C) C (O) C (O) C5O) C (O) C4O) C (O) C3O) C (O) C (O) C2O) C (O) C (O) C1O) COC1OC (CO) C (O) C (O) C1O |t:12|
Molecular Formula
C63H104O31
Molecular Weight
1357.494
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lliumoside C
CAS Number56126-13-7
PubChem CID3043758
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(4S,6R,7S,8R,9S,13R)-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC63H104O31
Molecular Weight1357.5
XLogP-4.3
Topological Polar Surface Area495
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count18
Heavy Atom Count94
Formal Charge0
Complexity2560
SMILES
C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CC=C5[C@@]4(CCC(C5)[C@]6([C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C)C)O[C@@]1(CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C63H104O31/c1-22(21-83-55-47(77)45(75)40(70)33(18-64)87-55)10-15-62(82)23(2)36-32(92-62)17-31-29-9-8-27-16-28(11-13-60(27,6)30(29)12-14-61(31,36)7)63(94-59-51(81)46(76)41(71)34(19-65)88-59)54(91-58-50(80)44(74)39(69)26(5)86-58)53(90-57-49(79)43(73)38(68)25(4)85-57)52(35(20-66)93-63)89-56-48(78)42(72)37(67)24(3)84-56/h8,22-26,28-59,64-82H,9-21H2,1-7H3/t22?,23-,24-,25-,26-,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-,57-,58-,59+,60-,61-,62+,63+/m0/s1
InChIKey
DUEGETSVPAPAAC-OJNRUROPSA-N
Chemical Structure
2D Structure
2D structure of Lliumoside C
CAS: 56126-13-7
CID: 3043758
Formula: C63H104O31
MW: 1357.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1357.5
XLogP3-4.3
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count18
Exact Mass1356.6561565
Monoisotopic Mass1356.6561565
Topological Polar Surface Area495 Ų
Heavy Atom Count94
Formal Charge0
Complexity2560
Isotope Atom Count0
Defined Atom Stereocenter Count36
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TP2432-01Lliumoside C

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