Timosaponin B Iii

CAT: 1299-RG-T010621-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RG-T010621-01Size:10 mg

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CAS Number

142759-74-8

Synonyms

Anemarrhenasaponin IV; Pseudoprototimosaponin A III; Timosaponin B; (2S,3R,4S,5S,6R) -2- (((2R,3R,4S,5R,6R) -4,5-dihydroxy-6- (hydroxymethyl) -2- (((2aR,4S,6aS,6bS,8aS,8bS,11aS,12aS,12bR) -6a,8a,9-trimethyl-10- ((S) -3-methyl-4- (((2R,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) butyl) -2,2a,3,4,5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-4-yl) oxy) tetrahydro-2H-pyran-3-yl) oxy) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Molecular Formula

C45H74O18

Molecular Weight

903.07

Product Name Synonym

Chemical Information

Pseudoprototimosaponin Aiii

Anemarsaponin B has been reported in Anemarrhena asphodeloides with data available.

CAS Number	142759-74-8
PubChem CID	44575944
IUPAC Name	(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,8S,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula	C45H74O18
Molecular Weight	903.1
XLogP	0.9
Topological Polar Surface Area	287
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	13
Heavy Atom Count	63
Formal Charge	0
Complexity	1590

SMILES

CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

InChI

InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19-,21+,22-,23+,24-,25-,27-,28+,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43+,44-,45-/m0/s1

InChIKey

ROHLIYKWVMBBFX-XNZAAYBPSA-N

Chemical Structure

2D Structure

CAS: 142759-74-8

CID: 44575944

Formula: C45H74O18

MW: 903.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	903.1
XLogP3	0.9
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	13
Exact Mass	902.48751551
Monoisotopic Mass	902.48751551
Topological Polar Surface Area	287 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1590
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

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Timosaponin B Iii

Chemical Information

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