Myrseguinoside A

CAT: 0013-GTR19277886-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19277886-01Size:1 mg

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Description

Myrseguinoside A is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.

CAS Number

1370417-97-2

Smiles

CC1=CC[C@@H] (C[C@H]1O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) C (C) (C) O

Molecular Formula

C16H28O7

Molecular Weight

332.39

Notes

For research use only.

Chemical Information

Myrseguinoside A

[(1R,5S)-5-(2-Hydroxypropane-2-yl)-2-methyl-2-cyclohexenyl]beta-D-glucopyranoside has been reported in Myrsine seguinii with data available.

CAS Number	1370417-97-2
PubChem CID	54671456
IUPAC Name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
Molecular Formula	C16H28O7
Molecular Weight	332.39
XLogP	-0.9
Topological Polar Surface Area	120
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	436

SMILES

CC1=CC[C@@H](C[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(C)(C)O

InChI

InChI=1S/C16H28O7/c1-8-4-5-9(16(2,3)21)6-10(8)22-15-14(20)13(19)12(18)11(7-17)23-15/h4,9-15,17-21H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,14+,15+/m0/s1

InChIKey

VYYNNEOKRSPXHE-CJJZWMLWSA-N

Chemical Structure

2D Structure

CAS: 1370417-97-2

CID: 54671456

Formula: C16H28O7

MW: 332.39

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	332.39
XLogP3	-0.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	332.18350323
Monoisotopic Mass	332.18350323
Topological Polar Surface Area	120 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	436
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes