Zygophyloside K

CAT: 0013-GTR19228537-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19228537-01Size:1 mg

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Description

Zygophyloside K (CAS 212055-71-5) is a research chemical utilized in life science studies. It serves as a biochemical tool for in vitro investigations into biological pathways and has been referenced in phytochemical and pharmacological research for its natural product properties.

CAS Number

212055-71-5

Smiles

CC1 (CO) CC[C@@]2 (CC[C@]3 (C) C (=CCC4[C@@]5 (C) CC[C@H] (O[C@@H]6O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]6O) C (O) =O) C (C) (C) C5CC[C@@]34C) C2C1) C (=O) O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O

Molecular Formula

C42H66O15

Molecular Weight

810.975

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Zygophyloside K

Zygophyloside K has been reported in Tetraena decumbens with data available.

CAS Number	212055-71-5
PubChem CID	45360000
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C42H66O15
Molecular Weight	811.0
XLogP	2.7
Topological Polar Surface Area	253
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Heavy Atom Count	57
Formal Charge	0
Complexity	1590

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)CO)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O

InChI

InChI=1S/C42H66O15/c1-37(2)23-9-12-41(6)24(39(23,4)11-10-25(37)55-35-31(50)28(47)29(48)32(56-35)33(51)52)8-7-20-21-17-38(3,19-44)13-15-42(21,16-14-40(20,41)5)36(53)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21?,22-,23?,24?,25+,26-,27+,28+,29+,30-,31-,32+,34+,35-,38?,39+,40-,41-,42+/m1/s1

InChIKey

IDUNGWJLADYQNW-JSXUMIJBSA-N

Chemical Structure

2D Structure

CAS: 212055-71-5

CID: 45360000

Formula: C42H66O15

MW: 811.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	811.0
XLogP3	2.7
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Exact Mass	810.44017139
Monoisotopic Mass	810.44017139
Topological Polar Surface Area	253 Å²
Heavy Atom Count	57
Formal Charge	0
Complexity	1590
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
TBZ1066	Zygophyloside β
T125355-01	Zygophyloside K

Zygophyloside K

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