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Picfeltarraenin IB

CAT: 1568-C09236Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1568-C09236Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
97230-46-1
SKU
C09236-1mg
Target
AChR
Applications
Neuronal Signaling
Smiles
CC (C) C1=CC (=O) C (CO1) C2C (O) CC3 (C) C4CC=C5C (CCC (OC6OC (CO) C (O) C (O) C6OC7OC (C) C (O) C (O) C7O) C5 (C) C) C4 (C) C (=O) CC23C
Molecular Formula
C42H64O14
Additionnal Information
Picfeltarraenin IB, a cucurbitacin glycoside isolated from Picriafel-terrae, is an inhibitor of acetylcholinesterase (AChE) . Picfeltarraenin IB can be used for the treatment of herpes infections, cancer and inflammation.
Storage Conditions
3 years -20°C powder

Chemical Information

CID 102120501
CAS Number97230-46-1
PubChem CID102120501
IUPAC Name(2R)-2-[(3R,8S,9R,10R,13R,14S,16R,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
Molecular FormulaC42H64O14
Molecular Weight792.9
XLogP1.4
Topological Polar Surface Area222
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count56
Formal Charge0
Complexity1630
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3CC[C@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@@]7(C(=O)C=C(O7)C(C)C)C)O)C)C)C)C3(C)C)CO)O)O)O)O)O
InChI
InChI=1S/C42H64O14/c1-18(2)23-14-26(45)42(9,56-23)35-22(44)15-39(6)25-12-10-20-21(41(25,8)27(46)16-40(35,39)7)11-13-28(38(20,4)5)54-37-34(32(50)30(48)24(17-43)53-37)55-36-33(51)31(49)29(47)19(3)52-36/h10,14,18-19,21-22,24-25,28-37,43-44,47-51H,11-13,15-17H2,1-9H3/t19-,21+,22+,24+,25-,28+,29-,30+,31+,32-,33+,34+,35-,36-,37-,39-,40+,41-,42-/m0/s1
InChIKey
YRQJYHITIWJZQN-UGBBSPHQSA-N
Chemical Structure
2D Structure
2D structure of CID 102120501
CAS: 97230-46-1
CID: 102120501
Formula: C42H64O14
MW: 792.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight792.9
XLogP31.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass792.42960671
Monoisotopic Mass792.42960671
Topological Polar Surface Area222 Ų
Heavy Atom Count56
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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