Ecliptasaponin D

CAT: 0127-BUP10187-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10187-02Size:10 mg

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CAS Number

206756-04-9

Purity

=98%

Smiles

C(O)(=O)[C@]12[C@](C=3[C@@](C)(C[C@@H]1O)[C@@]4(C)[C@](CC3)([C@]5(C)[C@@](CC4)(C(C)(C)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC5)[H])[H])(CC(C)(C)CC2)[H]

Chemical Information

CID 102004874

Ecliptasaponin D has been reported in Eclipta with data available.

CAS Number	206756-04-9
PubChem CID	102004874
IUPAC Name	(4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Formula	C36H58O9
Molecular Weight	634.8
XLogP	5.3
Topological Polar Surface Area	157
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	45
Formal Charge	0
Complexity	1210

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29-,33-,34+,35+,36+/m0/s1

InChIKey

WYDPEADEZMZKNM-USLJWFFESA-N

Chemical Structure

2D Structure

CAS: 206756-04-9

CID: 102004874

Formula: C36H58O9

MW: 634.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	634.8
XLogP3	5.3
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	634.40808342
Monoisotopic Mass	634.40808342
Topological Polar Surface Area	157 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
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
HY-N1508-01	Ecliptasaponin A
TB0686-0020	Ecliptasaponin D
HY-N1508R	Ecliptasaponin A (Standard)
TN8610-01	Ecliptasaponin B
371386	Ecliptasaponin D discontinued

Ecliptasaponin D

Chemical Information

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