Bacoside A3

CAT: 0127-BUP20227-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20227-02Size:5 mg

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CAS Number

157408-08-7

Purity

=98%

Smiles

O(C/C=C(/C/C=C/C(C)(C)O)\C)C=1C2=C(C=C3C1OC=C3)C=CC(=O)O2

Chemical Information

Bacoside A3

Bacoside a3 is a triterpenoid.

CAS Number	157408-08-7
PubChem CID	91827005
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula	C47H76O18
Molecular Weight	929.1
XLogP	2.1
Topological Polar Surface Area	276
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	10
Heavy Atom Count	65
Formal Charge	0
Complexity	1770

SMILES

CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)(C)O)C

InChI

InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1

InChIKey

CDEVGTJBRPBOPH-INTDMYAHSA-N

Chemical Structure

2D Structure

CAS: 157408-08-7

CID: 91827005

Formula: C47H76O18

MW: 929.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	929.1
XLogP3	2.1
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	10
Exact Mass	928.50316557
Monoisotopic Mass	928.50316557
Topological Polar Surface Area	276 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1770
Isotope Atom Count	0
Defined Atom Stereocenter Count	25
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
BUP20461-01	Bacoside A
BIC1009-01	Chromomycin A3
OR1039800	Milbemycin A3
BUP00347-01	Bacopaside II
BUP07411-01	Bacopaside I
BUP24005-01	Bacopaside X

Alternative Products

Catalog	Name
M34688-01	Bacoside A
HY-N1989A-01	Bacoside A (mixture)
MBS5760168	Bacoside A3
GTR19221969-01	Bacoside A1
MBS5800866	Bacoside A2
HY-N5064R	Bacoside A3 (Standard)

Bacoside A3

Chemical Information

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