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CPFX4158

CAT: 0127-BUP07902-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07902-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1804962-84-2
Purity
=95%
Smiles
C(#C[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1)C=2C=C3C4(C=5C(C3=CC2)=CC=C(C#C[C@@H]6[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O6)C5)CCN(C(C)=O)CC4

Chemical Information

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[1'-acetyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxan-2-yl]methyl acetate
CAS Number1804962-84-2
PubChem CID86731944
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[1'-acetyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxan-2-yl]methyl acetate
Molecular FormulaC51H55NO19
Molecular Weight986.0
XLogP2.7
Topological Polar Surface Area249
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count20
Heavy Atom Count71
Formal Charge0
Complexity2070
SMILES
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C51H55NO19/c1-26(53)52-20-18-51(19-21-52)39-22-35(12-16-41-45(64-29(4)56)49(68-33(8)60)47(66-31(6)58)43(70-41)24-62-27(2)54)10-14-37(39)38-15-11-36(23-40(38)51)13-17-42-46(65-30(5)57)50(69-34(9)61)48(67-32(7)59)44(71-42)25-63-28(3)55/h10-11,14-15,22-23,41-50H,18-21,24-25H2,1-9H3/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m1/s1
InChIKey
OTUMTURLLQSMKC-CJYQPKNTSA-N
Chemical Structure
2D Structure
2D structure of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[1'-acetyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-2-yl]ethynyl]oxan-2-yl]methyl acetate
CAS: 1804962-84-2
CID: 86731944
Formula: C51H55NO19
MW: 986.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight986.0
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count19
Rotatable Bond Count20
Exact Mass985.33682852
Monoisotopic Mass985.33682852
Topological Polar Surface Area249 Ų
Heavy Atom Count71
Formal Charge0
Complexity2070
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
555612CPFX4158

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