9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid

C44H53N5O6 — CID 136825281

About 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid

9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid (PubChem CID 136825281) has the molecular formula C44H53N5O6 and a molecular weight of 747.94 g/mol. Its IUPAC name is 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid.

Molecular Properties

• Compound Name: 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid
• PubChem CID: 136825281
• Molecular Formula: C44H53N5O6
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.40
• IUPAC Name: 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid
• 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)[C@@H]5CCC(=O)NCCCCCCCCC(=O)O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C44H53N5O6/c1-8-27-23(3)30-20-32-25(5)29(17-18-36(50)45-19-15-13-11-10-12-14-16-37(51)52)41(48-32)39-40(44(54)55-7)43(53)38-26(6)33(49-42(38)39)22-35-28(9-2)24(4)31(47-35)21-34(27)46-30/h8,20-22,25,29,40,48,53H,1,9-19H2,2-7H3,(H,45,50)(H,51,52)/b32-20-,34-21-,35-22-,41-39-/t25-,29-,40+/m0/s1
• InChIKey: NLHLLSADBZSPQO-AVSKUTLVSA-N
• XLogP: 7.95
• TPSA: 162.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid?

The IUPAC name of 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid (CID 136825281) is 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid.

What is the SMILES notation for 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid?

The canonical SMILES for 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid 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)[C@@H]5CCC(=O)NCCCCCCCCC(=O)O)C4=N3)C(CC)=C1C.

What is the InChIKey of 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid?

The InChIKey is NLHLLSADBZSPQO-AVSKUTLVSA-N. The full InChI is InChI=1S/C44H53N5O6/c1-8-27-23(3)30-20-32-25(5)29(17-18-36(50)45-19-15-13-11-10-12-14-16-37(51)52)41(48-32)39-40(44(54)55-7)43(53)38-26(6)33(49-42(38)39)22-35-28(9-2)24(4)31(47-35)21-34(27)46-30/h8,20-22,25,29,40,48,53H,1,9-19H2,2-7H3,(H,45,50)(H,51,52)/b32-20-,34-21-,35-22-,41-39-/t25-,29-,40+/m0/s1.

What are the key properties of 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid?

9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid has a molecular weight of 747.94 g/mol, XLogP of 7.95, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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]propanoylamino]nonanoic acid is sourced from PubChem (CID 136825281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).