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Capsicoside A

CAT: 0931-T124675-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T124675-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54999-56-3
Target
Others
Related Pathways
Others
Bioactivity
Capsicoside A is a natural product that can be used as a reference standard. The CAS number of Capsicoside A is 54999-56-3.
Smiles
[H][C@]12[C@H](CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4CC[C@]13C)O[C@](O)(CCC(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2C
Molecular Formula
C63H106O35
Molecular Weight
1423.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Capsicoside A

Capsicoside A is a steroid saponin.

CAS Number54999-56-3
PubChem CID441879
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC63H106O35
Molecular Weight1423.5
XLogP-5.6
Topological Polar Surface Area565
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count35
Rotatable Bond Count22
Heavy Atom Count98
Formal Charge0
Complexity2560
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,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-/m1/s1
InChIKey
WUSQCDWYDVFLMN-CIHABUNJSA-N
Chemical Structure
2D Structure
2D structure of Capsicoside A
CAS: 54999-56-3
CID: 441879
Formula: C63H106O35
MW: 1423.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1423.5
XLogP3-5.6
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count35
Rotatable Bond Count22
Exact Mass1422.6514651
Monoisotopic Mass1422.6514651
Topological Polar Surface Area565 Ų
Heavy Atom Count98
Formal Charge0
Complexity2560
Isotope Atom Count0
Defined Atom Stereocenter Count43
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5790176Capsicoside A

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