methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate

C38H42N4O6 — CID 136778066

About methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate

methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 136778066) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

• Compound Name: methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate
• PubChem CID: 136778066
• Molecular Formula: C38H42N4O6
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.31
• IUPAC Name: methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate
• SMILES: C=C(CC(O)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C)C(=O)OC
• InChI: InChI=1S/C38H42N4O6/c1-9-22-18(3)25-16-30-34(31(43)12-17(2)38(46)48-8)20(5)27(40-30)14-26-19(4)23(10-11-33(45)47-7)36(41-26)24-13-32(44)35-21(6)28(42-37(24)35)15-29(22)39-25/h14-16,19,23,31,41,43-44H,2,9-13H2,1,3-8H3/b26-14-,29-15-,30-16-,36-24-/t19-,23-,31?/m0/s1
• InChIKey: ZOEDGKOJLQDSPI-FTOVMCENSA-N
• XLogP: 6.09
• TPSA: 142.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate?

The IUPAC name of methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate (CID 136778066) is methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate.

What is the SMILES notation for methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate?

The canonical SMILES for methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate is C=C(CC(O)C1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)OC)C4=N3)C(CC)=C1C)C(=O)OC.

What is the InChIKey of methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate?

The InChIKey is ZOEDGKOJLQDSPI-FTOVMCENSA-N. The full InChI is InChI=1S/C38H42N4O6/c1-9-22-18(3)25-16-30-34(31(43)12-17(2)38(46)48-8)20(5)27(40-30)14-26-19(4)23(10-11-33(45)47-7)36(41-26)24-13-32(44)35-21(6)28(42-37(24)35)15-29(22)39-25/h14-16,19,23,31,41,43-44H,2,9-13H2,1,3-8H3/b26-14-,29-15-,30-16-,36-24-/t19-,23-,31?/m0/s1.

What are the key properties of methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate?

methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 650.78 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(21S,22S)-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-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-16-yl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 136778066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).