ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one

C40H50N4O4 — CID 176518664

About ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one

ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one (PubChem CID 176518664) has the molecular formula C40H50N4O4 and a molecular weight of 650.86 g/mol. Its IUPAC name is ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one.

Molecular Properties

• Compound Name: ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one
• PubChem CID: 176518664
• Molecular Formula: C40H50N4O4
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.38
• IUPAC Name: ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(OC)/C(=C5/N/C(=C\2)[C@@H](C)C5CCC(=C=O)OC)C4=N3)C(CC)=C1C.CC.CC
• InChI: InChI=1S/C36H38N4O4.2C2H6/c1-9-22-17(3)25-13-27-19(5)24(12-11-21(16-41)43-7)33(39-27)32-34-31(35(42)36(32)44-8)20(6)28(40-34)15-30-23(10-2)18(4)26(38-30)14-29(22)37-25;2*1-2/h9,13-15,19,24,36,39,42H,1,10-12H2,2-8H3;2*1-2H3/b27-13-,29-14-,30-15-,33-32+;;/t19-,24?,36?;;/m0../s1
• InChIKey: IGCQQCSIJOGOLF-FZVXZNJYSA-N
• XLogP: 8.66
• TPSA: 104.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one?

The IUPAC name of ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one (CID 176518664) is ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one.

What is the SMILES notation for ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one?

The canonical SMILES for ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C(OC)/C(=C5/N/C(=C\2)[C@@H](C)C5CCC(=C=O)OC)C4=N3)C(CC)=C1C.CC.CC.

What is the InChIKey of ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one?

The InChIKey is IGCQQCSIJOGOLF-FZVXZNJYSA-N. The full InChI is InChI=1S/C36H38N4O4.2C2H6/c1-9-22-17(3)25-13-27-19(5)24(12-11-21(16-41)43-7)33(39-27)32-34-31(35(42)36(32)44-8)20(6)28(40-34)15-30-23(10-2)18(4)26(38-30)14-29(22)37-25;2*1-2/h9,13-15,19,24,36,39,42H,1,10-12H2,2-8H3;2*1-2H3/b27-13-,29-14-,30-15-,33-32+;;/t19-,24?,36?;;/m0../s1.

What are the key properties of ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one?

ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one has a molecular weight of 650.86 g/mol, XLogP of 8.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[(21S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxy-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-22-yl]-2-methoxybut-1-en-1-one is sourced from PubChem (CID 176518664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).