2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate

C70H78N8O10 — CID 136797829

About 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate

2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate (PubChem CID 136797829) has the molecular formula C70H78N8O10 and a molecular weight of 1191.44 g/mol. Its IUPAC name is 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate
• PubChem CID: 136797829
• Molecular Formula: C70H78N8O10
• Molecular Weight: 1191.44 g/mol
• Exact Mass: 1190.58
• IUPAC Name: 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate
• 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)OCCOCCOCCOC(=O)CC[C@@H]2/C4=C5\CC(O)=C6C5=NC(=C6C)/C=C5\N=C(/C=C6\N=C(/C=C(\N4)[C@H]2C)C(C)=C6CO)C(C)=C5CC)C3=N1
• InChI: InChI=1S/C70H78N8O10/c1-11-41-33(3)51-27-59-47(31-79)37(7)49(73-59)25-53-35(5)43(67(75-53)45-23-61(81)65-39(9)55(77-69(45)65)29-57(41)71-51)13-15-63(83)87-21-19-85-17-18-86-20-22-88-64(84)16-14-44-36(6)54-26-50-38(8)48(32-80)60(74-50)28-52-34(4)42(12-2)58(72-52)30-56-40(10)66-62(82)24-46(68(44)76-54)70(66)78-56/h25-30,35-36,43-44,75-76,79-82H,11-24,31-32H2,1-10H3/b53-25-,54-26-,57-29-,58-30-,59-27-,60-28-,67-45-,68-46-/t35-,36-,43-,44-/m0/s1
• InChIKey: SHIQKLQEYVZWLZ-ZKXCNKHMSA-N
• XLogP: 10.99
• TPSA: 250.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.44
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate?

The IUPAC name of 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate (CID 136797829) is 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate.

What is the SMILES notation for 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate?

The canonical SMILES for 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate 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)OCCOCCOCCOC(=O)CC[C@@H]2/C4=C5\CC(O)=C6C5=NC(=C6C)/C=C5\N=C(/C=C6\N=C(/C=C(\N4)[C@H]2C)C(C)=C6CO)C(C)=C5CC)C3=N1.

What is the InChIKey of 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate?

The InChIKey is SHIQKLQEYVZWLZ-ZKXCNKHMSA-N. The full InChI is InChI=1S/C70H78N8O10/c1-11-41-33(3)51-27-59-47(31-79)37(7)49(73-59)25-53-35(5)43(67(75-53)45-23-61(81)65-39(9)55(77-69(45)65)29-57(41)71-51)13-15-63(83)87-21-19-85-17-18-86-20-22-88-64(84)16-14-44-36(6)54-26-50-38(8)48(32-80)60(74-50)28-52-34(4)42(12-2)58(72-52)30-56-40(10)66-62(82)24-46(68(44)76-54)70(66)78-56/h25-30,35-36,43-44,75-76,79-82H,11-24,31-32H2,1-10H3/b53-25-,54-26-,57-29-,58-30-,59-27-,60-28-,67-45-,68-46-/t35-,36-,43-,44-/m0/s1.

What are the key properties of 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate?

2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate has a molecular weight of 1191.44 g/mol, XLogP of 10.99, 19 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[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]propanoyloxy]ethoxy]ethoxy]ethyl 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]propanoate is sourced from PubChem (CID 136797829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).