methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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

C40H42N4O4 — CID 136764944

About methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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 136764944) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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: 136764944
• Molecular Formula: C40H42N4O4
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.32
• IUPAC Name: methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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: COC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4C(C)O)C(C)=C3CCc1ccccc1
• InChI: InChI=1S/C40H42N4O4/c1-20-26(13-12-25-10-8-7-9-11-25)33-18-32-23(4)38-35(46)16-28(40(38)44-32)39-27(14-15-36(47)48-6)21(2)30(43-39)17-31-22(3)37(24(5)45)34(42-31)19-29(20)41-33/h7-11,17-19,21,24,27,43,45-46H,12-16H2,1-6H3/b30-17-,33-18-,34-19-,39-28-/t21-,24?,27-/m0/s1
• InChIKey: MEGUTHSGQWDREE-FZZMZDRNSA-N
• XLogP: 7.21
• TPSA: 115.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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 136764944) is methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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 COC(=O)CC[C@@H]1/C2=C3\CC(O)=C4C3=NC(=C4C)/C=C3\N=C(/C=C4\N=C(/C=C(\N2)[C@H]1C)C(C)=C4C(C)O)C(C)=C3CCc1ccccc1.

What is the InChIKey of methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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 MEGUTHSGQWDREE-FZZMZDRNSA-N. The full InChI is InChI=1S/C40H42N4O4/c1-20-26(13-12-25-10-8-7-9-11-25)33-18-32-23(4)38-35(46)16-28(40(38)44-32)39-27(14-15-36(47)48-6)21(2)30(43-39)17-31-22(3)37(24(5)45)34(42-31)19-29(20)41-33/h7-11,17-19,21,24,27,43,45-46H,12-16H2,1-6H3/b30-17-,33-18-,34-19-,39-28-/t21-,24?,27-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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 642.80 g/mol, XLogP of 7.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-4-hydroxy-16-(1-hydroxyethyl)-12,17,21,26-tetramethyl-11-(2-phenylethyl)-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 136764944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).