methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate

C41H40N4O5 — CID 136745926

About methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate

methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate (PubChem CID 136745926) has the molecular formula C41H40N4O5 and a molecular weight of 668.79 g/mol. Its IUPAC name is methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate
• PubChem CID: 136745926
• Molecular Formula: C41H40N4O5
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.30
• IUPAC Name: methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)C5CCC(=O)Oc2ccccc2)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C41H40N4O5/c1-8-25-20(3)28-17-30-22(5)27(15-16-34(46)50-24-13-11-10-12-14-24)38(44-30)36-37(41(48)49-7)40(47)35-23(6)31(45-39(35)36)19-33-26(9-2)21(4)29(43-33)18-32(25)42-28/h8,10-14,17-19,22,27,37,44,47H,1,9,15-16H2,2-7H3/b30-17-,32-18-,33-19-,38-36-/t22-,27?,37+/m0/s1
• InChIKey: ADAQCPKWVOZETD-QKFAUTHESA-N
• XLogP: 7.63
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate?

The IUPAC name of methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate (CID 136745926) is methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)C5CCC(=O)Oc2ccccc2)C4=N3)C(CC)=C1C.

What is the InChIKey of methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate?

The InChIKey is ADAQCPKWVOZETD-QKFAUTHESA-N. The full InChI is InChI=1S/C41H40N4O5/c1-8-25-20(3)28-17-30-22(5)27(15-16-34(46)50-24-13-11-10-12-14-24)38(44-30)36-37(41(48)49-7)40(47)35-23(6)31(45-39(35)36)19-33-26(9-2)21(4)29(43-33)18-32(25)42-28/h8,10-14,17-19,22,27,37,44,47H,1,9,15-16H2,2-7H3/b30-17-,32-18-,33-19-,38-36-/t22-,27?,37+/m0/s1.

What are the key properties of methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate?

methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate has a molecular weight of 668.79 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-phenoxypropyl)-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-undecaene-3-carboxylate is sourced from PubChem (CID 136745926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).