Combreglucoside

CAT: 0013-GTR19228333-03Size: 3 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19228333-03Size:3 mg

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Description

Combreglucoside (CAS 173485-48-8) is a bioactive small molecule utilized in life science research. It serves as a valuable tool compound for in vitro studies investigating biological pathways and molecular interactions.

CAS Number

173485-48-8

Smiles

CC1 (C) CC[C@@]2 (CC[C@]3 (C) C (=CCC4[C@@]5 (C) C[C@@H] (O) [C@H] (O) [C@@] (C) (CO) C5[C@H] (O) C[C@@]34C) C2[C@@H]1O) C (=O) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O

Molecular Formula

C36H58O12

Molecular Weight

682.848

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Combreglucoside

Combreglucoside has been reported in Combretum nigricans with data available.

CAS Number	173485-48-8
PubChem CID	23844061
IUPAC Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,9R,10R,11R,12aR)-1,8,10,11-tetrahydroxy-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 Formula	C36H58O12
Molecular Weight	682.8
XLogP	1.4
Topological Polar Surface Area	218
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Heavy Atom Count	48
Formal Charge	0
Complexity	1310

SMILES

C[C@@]12CC[C@]3(CCC([C@H](C3C1=CCC4[C@]2(C[C@H](C5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)O)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C36H58O12/c1-31(2)9-11-36(30(46)48-29-25(43)24(42)23(41)20(15-37)47-29)12-10-34(5)17(22(36)28(31)45)7-8-21-32(3)13-19(40)27(44)33(4,16-38)26(32)18(39)14-35(21,34)6/h7,18-29,37-45H,8-16H2,1-6H3/t18-,19-,20-,21?,22?,23-,24+,25-,26?,27+,28+,29+,32-,33+,34-,35-,36+/m1/s1

InChIKey

BBPOLSMDPRNEHZ-VDWCOSHKSA-N

Chemical Structure

2D Structure

CAS: 173485-48-8

CID: 23844061

Formula: C36H58O12

MW: 682.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	682.8
XLogP3	1.4
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	682.39282728
Monoisotopic Mass	682.39282728
Topological Polar Surface Area	218 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1310
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T125582-01	Combreglucoside

Combreglucoside

Chemical Information

Alternative Products

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