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Bacopasaponin C

CAT: 0127-BUP20737-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20737-01Size:1 mg
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CAS Number
178064-13-6
Purity
=95%
Smiles
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4[C@H](O)CC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O

Chemical Information

Bascopasaponin C

bascopasaponin c has been reported in Bacopa monnieri with data available.

CAS Number178064-13-6
PubChem CID21599443
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC46H74O17
Molecular Weight899.1
XLogP2
Topological Polar Surface Area256
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count63
Formal Charge0
Complexity1710
SMILES
CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C
InChI
InChI=1S/C46H74O17/c1-21(2)14-22-17-57-46-19-45(20-58-46)23(37(46)44(22,7)55)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)61-40-36(63-38-33(53)31(51)26(16-48)60-38)35(24(49)18-56-40)62-39-34(54)32(52)30(50)25(15-47)59-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31+,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1
InChIKey
ZOFQVMPJZHCDBS-MUUHSGPCSA-N
Chemical Structure
2D Structure
2D structure of Bascopasaponin C
CAS: 178064-13-6
CID: 21599443
Formula: C46H74O17
MW: 899.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight899.1
XLogP32
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass898.49260089
Monoisotopic Mass898.49260089
Topological Polar Surface Area256 Ų
Heavy Atom Count63
Formal Charge0
Complexity1710
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
DHA06413-01Bacopasaponin C
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