methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate

C54H76N4O6 — CID 155819264

About methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate

methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate (PubChem CID 155819264) has the molecular formula C54H76N4O6 and a molecular weight of 877.22 g/mol. Its IUPAC name is methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate
• PubChem CID: 155819264
• Molecular Formula: C54H76N4O6
• Molecular Weight: 877.22 g/mol
• Exact Mass: 876.58
• IUPAC Name: methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate
• SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6=C(O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3=CO
• InChI: InChI=1S/C54H76N4O6/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3/h26-33,35,39,50,56,58-59,61H,12-25H2,1-11H3/b40-29?,43-26-,45-28-,46-27-/t31-,32-,33-,35+,39+,50-/m1/s1
• InChIKey: UCILYOXYJJKAHX-HKWPSCPZSA-N
• XLogP: 12.18
• TPSA: 150.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.22
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate (CID 155819264) is methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate is CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6=C(O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3=CO.

What is the InChIKey of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

The InChIKey is UCILYOXYJJKAHX-HKWPSCPZSA-N. The full InChI is InChI=1S/C54H76N4O6/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3/h26-33,35,39,50,56,58-59,61H,12-25H2,1-11H3/b40-29?,43-26-,45-28-,46-27-/t31-,32-,33-,35+,39+,50-/m1/s1.

What are the key properties of methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate?

methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate has a molecular weight of 877.22 g/mol, XLogP of 12.18, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,17,19-decaene-3-carboxylate is sourced from PubChem (CID 155819264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).