12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide

C56H80N6O10 — CID 136801180

About 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide

12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide (PubChem CID 136801180) has the molecular formula C56H80N6O10 and a molecular weight of 997.29 g/mol. Its IUPAC name is 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide.

Molecular Properties

• Compound Name: 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide
• PubChem CID: 136801180
• Molecular Formula: C56H80N6O10
• Molecular Weight: 997.29 g/mol
• Exact Mass: 996.59
• IUPAC Name: 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CO)=C5C)[C@@H](C)[C@@H]4CCC(=O)NCCCCCCCCCCCC(=O)NCCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C3=N1
• InChI: InChI=1S/C56H80N6O10/c1-6-36-32(2)41-28-45-39(30-63)34(4)40(60-45)27-42-33(3)37(51(61-42)38-26-46(65)50-35(5)43(62-52(38)50)29-44(36)59-41)21-22-49(67)58-24-17-13-11-9-7-8-10-12-16-20-48(66)57-23-18-14-15-19-25-71-56-55(70)54(69)53(68)47(31-64)72-56/h27-29,33,37,47,53-56,61,63-65,68-70H,6-26,30-31H2,1-5H3,(H,57,66)(H,58,67)/b42-27-,44-29-,45-28-,51-38-/t33-,37-,47+,53-,54-,55+,56+/m0/s1
• InChIKey: NCDIXEKJCLCUOQ-AZLPGDAPSA-N
• XLogP: 6.94
• TPSA: 247.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	997.29
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide?

The IUPAC name of 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide (CID 136801180) is 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide.

What is the SMILES notation for 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide?

The canonical SMILES for 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(CO)=C5C)[C@@H](C)[C@@H]4CCC(=O)NCCCCCCCCCCCC(=O)NCCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C3=N1.

What is the InChIKey of 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide?

The InChIKey is NCDIXEKJCLCUOQ-AZLPGDAPSA-N. The full InChI is InChI=1S/C56H80N6O10/c1-6-36-32(2)41-28-45-39(30-63)34(4)40(60-45)27-42-33(3)37(51(61-42)38-26-46(65)50-35(5)43(62-52(38)50)29-44(36)59-41)21-22-49(67)58-24-17-13-11-9-7-8-10-12-16-20-48(66)57-23-18-14-15-19-25-71-56-55(70)54(69)53(68)47(31-64)72-56/h27-29,33,37,47,53-56,61,63-65,68-70H,6-26,30-31H2,1-5H3,(H,57,66)(H,58,67)/b42-27-,44-29-,45-28-,51-38-/t33-,37-,47+,53-,54-,55+,56+/m0/s1.

What are the key properties of 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide?

12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide has a molecular weight of 997.29 g/mol, XLogP of 6.94, 26 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-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]-N-[6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]dodecanamide is sourced from PubChem (CID 136801180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).