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Cynarasaponin C

CAT: 0931-T126277-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T126277-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
117804-09-8
Target
Others
Related Pathways
Others
Bioactivity
Cynarasaponin C is a useful organic compound for research related to life sciences. The catalog number is T126277 and the CAS number is 117804-09-8.
Smiles
CC1CCC2(CCC3(C)C(=CCC4C5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)C5CCC34C)C2C1C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Molecular Formula
C42H66O14
Molecular Weight
794.976
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 146116003
CAS Number117804-09-8
PubChem CID146116003
IUPAC Name(2S,3S,4S,5R,6R)-6-[[4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC42H66O14
Molecular Weight795.0
XLogP4.2
Topological Polar Surface Area233
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1550
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)C2C1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C42H66O14/c1-19-10-15-42(37(52)56-35-31(48)28(45)27(44)22(18-43)53-35)17-16-40(6)21(26(42)20(19)2)8-9-24-39(5)13-12-25(38(3,4)23(39)11-14-41(24,40)7)54-36-32(49)29(46)30(47)33(55-36)34(50)51/h8,19-20,22-33,35-36,43-49H,9-18H2,1-7H3,(H,50,51)/t19?,20?,22-,23?,24?,25?,26?,27-,28+,29+,30+,31-,32-,33+,35+,36-,39?,40?,41?,42?/m1/s1
InChIKey
HLVIRJDEEXUEKR-DVXXCWONSA-N
Chemical Structure
2D Structure
2D structure of CID 146116003
CAS: 117804-09-8
CID: 146116003
Formula: C42H66O14
MW: 795.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.0
XLogP34.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass794.44525677
Monoisotopic Mass794.44525677
Topological Polar Surface Area233 Ų
Heavy Atom Count56
Formal Charge0
Complexity1550
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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