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Cauloside A

CAT: 0127-BUP24000-02Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
17184-21-3
Synonyms
Leontoside A
MDL Number
MFCD26145181
Purity
≥98%
Smiles
C[C@]12[C@@] ([C@]3 (C) [C@@] (CC1) ([C@@] (CO) (C) [C@@H] (O[C@H]4[C@H] (O) [C@@H] (O) [C@@H] (O) CO4) CC3) [H]) (CC=C5[C@@]2 (C) CC[C@]6 (C (O) =O) [C@]5 (CC (C) (C) CC6) [H]) [H]

Chemical Information

Cauloside A

Hederagenin 3-O-arabinoside is a triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an alpha-L-arabinopyranoside, a triterpenoid saponin and a monosaccharide derivative. It is functionally related to a hederagenin. It derives from a hydride of an oleanane.

CAS Number17184-21-3
PubChem CID441928
IUPAC Name(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC35H56O8
Molecular Weight604.8
XLogP4.7
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count43
Formal Charge0
Complexity1150
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O
InChI
InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1
InChIKey
QUBNLZCADIYAFW-RITZIESXSA-N
Chemical Structure
2D Structure
2D structure of Cauloside A
CAS: 17184-21-3
CID: 441928
Formula: C35H56O8
MW: 604.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight604.8
XLogP34.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass604.39751874
Monoisotopic Mass604.39751874
Topological Polar Surface Area137 Ų
Heavy Atom Count43
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N3557-01Cauloside A
T10689-01Cauloside D
T124562-01Cauloside G
300057Cauloside F
MBS5754669Cauloside C

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