methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate

C38H44N4O4 — CID 163138775

About methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate

methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate (PubChem CID 163138775) has the molecular formula C38H44N4O4 and a molecular weight of 620.79 g/mol. Its IUPAC name is methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate
• PubChem CID: 163138775
• Molecular Formula: C38H44N4O4
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.34
• IUPAC Name: methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate
• SMILES: CCC1=C2C(=O)C/C3=C4/N=C(/C(C)=C5\N=C(/C=C6\N=C(/C=C/1N=C23)C([C@H](C)CC)=C6C)C([C@@H](C)O)=C5C)[C@H](C)[C@H]4CCC(=O)OC
• InChI: InChI=1S/C38H44N4O4/c1-10-17(3)32-19(5)26-15-29-33(22(8)43)20(6)36(41-29)21(7)35-18(4)24(12-13-31(45)46-9)37(42-35)25-14-30(44)34-23(11-2)27(40-38(25)34)16-28(32)39-26/h15-18,22,24,43H,10-14H2,1-9H3/b26-15-,27-16-,28-16-,29-15-,35-21-,36-21-,37-25-/t17-,18-,22-,24-/m1/s1
• InChIKey: IYZSJFXZWGYSCJ-KVBBDNGSSA-N
• XLogP: 7.06
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate (CID 163138775) is methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate is CCC1=C2C(=O)C/C3=C4/N=C(/C(C)=C5\N=C(/C=C6\N=C(/C=C/1N=C23)C([C@H](C)CC)=C6C)C([C@@H](C)O)=C5C)[C@H](C)[C@H]4CCC(=O)OC.

What is the InChIKey of methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

The InChIKey is IYZSJFXZWGYSCJ-KVBBDNGSSA-N. The full InChI is InChI=1S/C38H44N4O4/c1-10-17(3)32-19(5)26-15-29-33(22(8)43)20(6)36(41-29)21(7)35-18(4)24(12-13-31(45)46-9)37(42-35)25-14-30(44)34-23(11-2)27(40-38(25)34)16-28(32)39-26/h15-18,22,24,43H,10-14H2,1-9H3/b26-15-,27-16-,28-16-,29-15-,35-21-,36-21-,37-25-/t17-,18-,22-,24-/m1/s1.

What are the key properties of methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate?

methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate has a molecular weight of 620.79 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21R,22R)-11-[(2R)-butan-2-yl]-26-ethyl-16-[(1R)-1-hydroxyethyl]-12,17,19,21-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoate is sourced from PubChem (CID 163138775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).