methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate

C69H72N8O10 — CID 135496105

About methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate

methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate (PubChem CID 135496105) has the molecular formula C69H72N8O10 and a molecular weight of 1173.38 g/mol. Its IUPAC name is methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate
• PubChem CID: 135496105
• Molecular Formula: C69H72N8O10
• Molecular Weight: 1173.38 g/mol
• Exact Mass: 1172.54
• IUPAC Name: methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate
• 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(COC(C)=O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCC2=C(C)C4=N/C2=C\C2=N/C(=C\C5=C(C)C6=C(O)C(C(=O)OC)/C(=C7/N/C(=C\4)[C@@H](C)[C@@H]7CCC(=O)OC)C6=N5)C(CC)=C2C)C3=N1
• InChI: InChI=1S/C69H72N8O10/c1-14-38-29(3)47-23-55-43(27-86-37(11)78)33(7)45(72-55)21-49-31(5)40(64(74-49)42-20-57(79)60-35(9)51(76-66(42)60)25-53(38)70-47)17-19-59(81)87-28-44-34(8)46-22-50-32(6)41(16-18-58(80)84-12)65(75-50)62-63(69(83)85-13)68(82)61-36(10)52(77-67(61)62)26-54-39(15-2)30(4)48(71-54)24-56(44)73-46/h21-26,31-32,40-41,63,74-75,79,82H,14-20,27-28H2,1-13H3/b49-21-,50-22-,53-25-,54-26-,55-23-,56-24-,64-42-,65-62-/t31-,32-,40-,41-,63?/m0/s1
• InChIKey: AZQGBYPVQVFQKF-YEHCWCIISA-N
• XLogP: 11.57
• TPSA: 243.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.38
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

The IUPAC name of methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate (CID 135496105) is methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate.

What is the SMILES notation for methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

The canonical SMILES for methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate 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(COC(C)=O)=C5C)[C@@H](C)[C@@H]4CCC(=O)OCC2=C(C)C4=N/C2=C\C2=N/C(=C\C5=C(C)C6=C(O)C(C(=O)OC)/C(=C7/N/C(=C\4)[C@@H](C)[C@@H]7CCC(=O)OC)C6=N5)C(CC)=C2C)C3=N1.

What is the InChIKey of methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

The InChIKey is AZQGBYPVQVFQKF-YEHCWCIISA-N. The full InChI is InChI=1S/C69H72N8O10/c1-14-38-29(3)47-23-55-43(27-86-37(11)78)33(7)45(72-55)21-49-31(5)40(64(74-49)42-20-57(79)60-35(9)51(76-66(42)60)25-53(38)70-47)17-19-59(81)87-28-44-34(8)46-22-50-32(6)41(16-18-58(80)84-12)65(75-50)62-63(69(83)85-13)68(82)61-36(10)52(77-67(61)62)26-54-39(15-2)30(4)48(71-54)24-56(44)73-46/h21-26,31-32,40-41,63,74-75,79,82H,14-20,27-28H2,1-13H3/b49-21-,50-22-,53-25-,54-26-,55-23-,56-24-,64-42-,65-62-/t31-,32-,40-,41-,63?/m0/s1.

What are the key properties of methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate?

methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate has a molecular weight of 1173.38 g/mol, XLogP of 11.57, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (21S,22S)-16-[3-[(21S,22S)-16-(acetyloxymethyl)-11-ethyl-4-hydroxy-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]propanoyloxymethyl]-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-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-undecaene-3-carboxylate is sourced from PubChem (CID 135496105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).