methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C44H52N4O4Sn — CID 135508186

About methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 135508186) has the molecular formula C44H52N4O4Sn and a molecular weight of 819.63 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 135508186
• Molecular Formula: C44H52N4O4Sn
• Molecular Weight: 819.63 g/mol
• Exact Mass: 820.30
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)OCc2cccc([Sn](C)(C)C)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C41H43N4O4.3CH3.Sn/c1-8-27-21(2)30-19-35-38(25(6)49-20-26-12-10-9-11-13-26)23(4)32(43-35)17-31-22(3)28(14-15-37(47)48-7)40(44-31)29-16-36(46)39-24(5)33(45-41(29)39)18-34(27)42-30;;;;/h9-10,12-13,17-19,22,25,28,44,46H,8,14-16,20H2,1-7H3;3*1H3;/b31-17-,34-18-,35-19-,40-29-;;;;/t22-,25?,28-;;;;/m0..../s1
• InChIKey: CAUGJLTWBKSMPD-KLUIOHNISA-N
• XLogP: 8.76
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.63
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 135508186) is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)OCc2cccc([Sn](C)(C)C)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is CAUGJLTWBKSMPD-KLUIOHNISA-N. The full InChI is InChI=1S/C41H43N4O4.3CH3.Sn/c1-8-27-21(2)30-19-35-38(25(6)49-20-26-12-10-9-11-13-26)23(4)32(43-35)17-31-22(3)28(14-15-37(47)48-7)40(44-31)29-16-36(46)39-24(5)33(45-41(29)39)18-34(27)42-30;;;;/h9-10,12-13,17-19,22,25,28,44,46H,8,14-16,20H2,1-7H3;3*1H3;/b31-17-,34-18-,35-19-,40-29-;;;;/t22-,25?,28-;;;;/m0..../s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 819.63 g/mol, XLogP of 8.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[1-[(3-trimethylstannylphenyl)methoxy]ethyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 135508186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).