2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate

C55H96N3O6P — CID 58122922

About 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate

2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate (PubChem CID 58122922) has the molecular formula C55H96N3O6P and a molecular weight of 926.36 g/mol. Its IUPAC name is 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate.

Molecular Properties

• Compound Name: 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate
• PubChem CID: 58122922
• Molecular Formula: C55H96N3O6P
• Molecular Weight: 926.36 g/mol
• Exact Mass: 925.70
• IUPAC Name: 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate
• SMILES: CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCCCCCC(=O)OCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C2
• InChI: InChI=1S/C55H96N3O6P/c1-14-48-37-49(64-65(63-34-22-33-56)58(41(4)5)42(6)7)39-57(48)52(59)28-17-15-16-18-29-53(60)61-35-36-62-54-46(11)45(10)51-38-55(13,32-30-50(51)47(54)12)31-21-27-44(9)26-20-25-43(8)24-19-23-40(2)3/h40-44,48-49H,14-32,34-39H2,1-13H3/t43-,44-,48-,49-,55-,65?/m1/s1
• InChIKey: XFYCHXIAOCMNNH-JQORQNAXSA-N
• XLogP: 14.48
• TPSA: 101.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.36
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate?

The IUPAC name of 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate (CID 58122922) is 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate.

What is the SMILES notation for 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate?

The canonical SMILES for 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate is CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCCCCCC(=O)OCCOc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C2.

What is the InChIKey of 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate?

The InChIKey is XFYCHXIAOCMNNH-JQORQNAXSA-N. The full InChI is InChI=1S/C55H96N3O6P/c1-14-48-37-49(64-65(63-34-22-33-56)58(41(4)5)42(6)7)39-57(48)52(59)28-17-15-16-18-29-53(60)61-35-36-62-54-46(11)45(10)51-38-55(13,32-30-50(51)47(54)12)31-21-27-44(9)26-20-25-43(8)24-19-23-40(2)3/h40-44,48-49H,14-32,34-39H2,1-13H3/t43-,44-,48-,49-,55-,65?/m1/s1.

What are the key properties of 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate?

2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate has a molecular weight of 926.36 g/mol, XLogP of 14.48, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6R)-1,3,4,6-tetramethyl-6-[(4R,8R)-4,8,12-trimethyltridecyl]-7,8-dihydro-5H-naphthalen-2-yl]oxy]ethyl 8-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 58122922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).