[(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

C51H55NO19 — CID 86731944

About [(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

[(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 (PubChem CID 86731944) has the molecular formula C51H55NO19 and a molecular weight of 985.99 g/mol. Its IUPAC name is [(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 Properties

• Compound 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
• PubChem CID: 86731944
• Molecular Formula: C51H55NO19
• Molecular Weight: 985.99 g/mol
• Exact Mass: 985.34
• 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
• SMILES: CC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCN(C(C)=O)CC2)c2cc(C#C[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc2-3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• 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
• XLogP: 2.55
• TPSA: 249.17 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.99
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name 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?

The IUPAC name 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 (CID 86731944) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCN(C(C)=O)CC2)c2cc(C#C[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)ccc2-3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey 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?

The InChIKey is OTUMTURLLQSMKC-CJYQPKNTSA-N. The full InChI is 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.

What are the key properties 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?

[(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 has a molecular weight of 985.99 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 86731944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).