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Dipsacus saponin X

CAT: 1410-M32299-01Size: 1 EachDry Ice: NoHazardous: No
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Description
The herbs of Dipsacus asper.
CAS Number
146100-01-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1677.8
Molecular Formula
C76H124O40
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Dipsacus saponin X
CAS Number146100-01-8
PubChem CID162639188
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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 FormulaC76H124O40
Molecular Weight1677.8
XLogP-7.2
Topological Polar Surface Area630
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count40
Rotatable Bond Count22
Heavy Atom Count116
Formal Charge0
Complexity3320
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)CO)O[C@@H]5[C@H]([C@@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H]([C@H](CO[C@H]6O[C@H]7CC[C@]8([C@H]([C@]7(C)CO)CC[C@@]9([C@@H]8CC=C1[C@]9(CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O
InChI
InChI=1S/C76H124O40/c1-27-40(83)46(89)52(95)64(104-27)114-60-56(99)68(108-35(22-79)58(60)112-65-54(97)49(92)57(34(21-78)107-65)111-63-50(93)42(85)31(81)23-101-63)113-59-41(84)28(2)105-67(55(59)98)115-61-43(86)32(82)24-102-69(61)110-39-12-13-72(5)37(73(39,6)26-80)11-14-75(8)38(72)10-9-29-30-19-71(3,4)15-17-76(30,18-16-74(29,75)7)70(100)116-66-53(96)48(91)45(88)36(109-66)25-103-62-51(94)47(90)44(87)33(20-77)106-62/h9,27-28,30-69,77-99H,10-26H2,1-8H3/t27-,28-,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,72-,73-,74+,75+,76-/m0/s1
InChIKey
RJOAIWBTHLIPGM-QXQIGXQESA-N
Chemical Structure
2D Structure
2D structure of Dipsacus saponin X
CAS: 146100-01-8
CID: 162639188
Formula: C76H124O40
MW: 1677.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1677.8
XLogP3-7.2
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count40
Rotatable Bond Count22
Exact Mass1676.7668887
Monoisotopic Mass1676.7668887
Topological Polar Surface Area630 Ų
Heavy Atom Count116
Formal Charge0
Complexity3320
Isotope Atom Count0
Defined Atom Stereocenter Count47
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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