methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate

C55H80N4O6 — CID 135850378

About methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate

methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate (PubChem CID 135850378) has the molecular formula C55H80N4O6 and a molecular weight of 893.27 g/mol. Its IUPAC name is methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate
• PubChem CID: 135850378
• Molecular Formula: C55H80N4O6
• Molecular Weight: 893.27 g/mol
• Exact Mass: 892.61
• IUPAC Name: methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate
• SMILES: CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)/c(=C(/C)O)c6C)[C@@H](C)[C@@H]5CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](C(=O)OC)C(O)=c4c3C
• InChI: InChI=1S/C55H80N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-35,39-40,51,57,59-60,62H,13-26H2,1-12H3/b42-27-,45-28-,46-29-,48-38-/t31-,32+,33?,34-,35+,39-,40+,51-/m1/s1
• InChIKey: BZXRQXAURZVYKV-JPGAYQSDSA-N
• XLogP: 12.53
• TPSA: 150.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.27
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate (CID 135850378) is methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate is CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)/c(=C(/C)O)c6C)[C@@H](C)[C@@H]5CCC(=O)OCCC(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](C(=O)OC)C(O)=c4c3C.

What is the InChIKey of methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate?

The InChIKey is BZXRQXAURZVYKV-JPGAYQSDSA-N. The full InChI is InChI=1S/C55H80N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-35,39-40,51,57,59-60,62H,13-26H2,1-12H3/b42-27-,45-28-,46-29-,48-38-/t31-,32+,33?,34-,35+,39-,40+,51-/m1/s1.

What are the key properties of methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate?

methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate has a molecular weight of 893.27 g/mol, XLogP of 12.53, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,11R,12R,16Z,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-12,17,21,26-tetramethyl-22-[3-oxo-3-[(7S,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),9,13(25),14,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 135850378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).