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Uralsaponin C

CAT: 0926-MAC32646-01Size: 0.025 mgDry Ice: NoHazardous: No
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CAT#:0926-MAC32646-01Size:0.025 mg
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CAS Number
1262326-46-4
Smiles
CC1 (C) [C@H] (CC[C@@]2 (C) C1CC[C@]3 (C) [C@@H]2C (=O) C=C4[C@@H]5C[C@@] (C) (CO) C[C@@H] (O) [C@]5 (C) CC[C@@]34C) OC6O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]6OC7O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]7O) C (=O) O) C (=O) O
Molecular Formula
C42H64O16
Molecular Weight
824.90 g/mol
Controlled
No

Chemical Information

Uralsaponin C

uralsaponin c has been reported in Glycyrrhiza inflata with data available.

CAS Number1262326-46-4
PubChem CID86278344
IUPAC Name(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC42H64O16
Molecular Weight824.9
XLogP2.5
Topological Polar Surface Area270
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count58
Formal Charge0
Complexity1680
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
InChI
InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,38+,39+,40-,41+,42+/m0/s1
InChIKey
ZFSRTFFNWLQWAO-UEFFDLHQSA-N
Chemical Structure
2D Structure
2D structure of Uralsaponin C
CAS: 1262326-46-4
CID: 86278344
Formula: C42H64O16
MW: 824.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight824.9
XLogP32.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass824.41943595
Monoisotopic Mass824.41943595
Topological Polar Surface Area270 Ų
Heavy Atom Count58
Formal Charge0
Complexity1680
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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