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Sieboldianoside A

CAT: 0013-GTR19227744-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19227744-02Size:2 mg
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Description
Sieboldianoside A
CAS Number
119742-55-1
Smiles
[H][C@@]12CC (C) (C) CC[C@@]1 (CC[C@]1 (C) C2=CCC2[C@@]3 (C) CC[C@H] (O[C@@H]4OC[C@H] (O) [C@H] (O) [C@H]4O[C@@H]4O[C@@H] (C) [C@H] (O) [C@@H] (O[C@@H]5OC[C@@H] (O) [C@H] (O) [C@H]5O) [C@H]4O) [C@@] (C) (CO) C3CC[C@@]12C) C (=O) O[C@@H]1O[C@H] (CO[C@@H]2O[C@H] (CO) [C@@H] (O[C@@H]3O[C@@H] (C) [C@H] (O) [C@@H] (O) [C@H]3O) [C@H] (O) [C@H]2O) [C@@H] (O) [C@H] (O) [C@H]1O
Molecular Formula
C64H104O30
Molecular Weight
1353.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Sieboldianoside A

Sieboldianoside A is a pentacyclic triterpenoid, a carboxylic ester and a triterpenoid saponin. It has a role as an anti-inflammatory agent and a plant metabolite. It is functionally related to a hederagenin.

CAS Number119742-55-1
PubChem CID57393816
IUPAC Name[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC64H104O30
Molecular Weight1353.5
XLogP-3.5
Topological Polar Surface Area472
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count30
Rotatable Bond Count16
Heavy Atom Count94
Formal Charge0
Complexity2640
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI
InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,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-,60-,61-,62+,63+,64-/m0/s1
InChIKey
PLQZZVHULIUSEV-IZTHVZRKSA-N
Chemical Structure
2D Structure
2D structure of Sieboldianoside A
CAS: 119742-55-1
CID: 57393816
Formula: C64H104O30
MW: 1353.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1353.5
XLogP3-3.5
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count30
Rotatable Bond Count16
Exact Mass1352.66124190
Monoisotopic Mass1352.66124190
Topological Polar Surface Area472 Ų
Heavy Atom Count94
Formal Charge0
Complexity2640
Isotope Atom Count0
Defined Atom Stereocenter Count37
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5791700Sieboldianoside A

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