9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate

C52H58N3O9P — CID 11564204

About 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate (PubChem CID 11564204) has the molecular formula C52H58N3O9P and a molecular weight of 900.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
• PubChem CID: 11564204
• Molecular Formula: C52H58N3O9P
• Molecular Weight: 900.02 g/mol
• Exact Mass: 899.39
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate
• SMILES: COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](CNC(=O)OCC4c5ccccc5-c5ccccc54)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H58N3O9P/c1-35(2)55(36(3)4)65(62-30-14-29-53)64-49-48-47(31-54-50(56)59-32-46-44-19-12-10-17-42(44)43-18-11-13-20-45(43)46)63-51(49,33-60-48)34-61-52(37-15-8-7-9-16-37,38-21-25-40(57-5)26-22-38)39-23-27-41(58-6)28-24-39/h7-13,15-28,35-36,46-49H,14,30-34H2,1-6H3,(H,54,56)/t47-,48-,49-,51+,65?/m0/s1
• InChIKey: VNHQIIPLELJOFC-MAPZIZFZSA-N
• XLogP: 9.75
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.02
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate (CID 11564204) is 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](CNC(=O)OCC4c5ccccc5-c5ccccc54)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?

The InChIKey is VNHQIIPLELJOFC-MAPZIZFZSA-N. The full InChI is InChI=1S/C52H58N3O9P/c1-35(2)55(36(3)4)65(62-30-14-29-53)64-49-48-47(31-54-50(56)59-32-46-44-19-12-10-17-42(44)43-18-11-13-20-45(43)46)63-51(49,33-60-48)34-61-52(37-15-8-7-9-16-37,38-21-25-40(57-5)26-22-38)39-23-27-41(58-6)28-24-39/h7-13,15-28,35-36,46-49H,14,30-34H2,1-6H3,(H,54,56)/t47-,48-,49-,51+,65?/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate?

9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate has a molecular weight of 900.02 g/mol, XLogP of 9.75, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[(1R,3S,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]methyl]carbamate is sourced from PubChem (CID 11564204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).