carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one

C43H46N4O4 — CID 176516747

About carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one

carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one (PubChem CID 176516747) has the molecular formula C43H46N4O4 and a molecular weight of 682.87 g/mol. Its IUPAC name is carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one.

Molecular Properties

• Compound Name: carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one
• PubChem CID: 176516747
• Molecular Formula: C43H46N4O4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.35
• IUPAC Name: carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(C)=O)C3=N1.O=C=O
• InChI: InChI=1S/C42H46N4O2.CO2/c1-10-28-23(6)31-19-34-36(20(2)3)26(9)40(45-34)38(27-14-11-21(4)12-15-27)39-24(7)29(16-13-22(5)47)41(46-39)30-17-35(48)37-25(8)32(44-42(30)37)18-33(28)43-31;2-1-3/h11-12,14-15,18-20,24,29,46,48H,10,13,16-17H2,1-9H3;/b33-18-,34-19-,39-38-,41-30-;/t24-,29-;/m0./s1
• InChIKey: MAHDFMRSTDTWHP-YUDYUQFDSA-N
• XLogP: 8.94
• TPSA: 120.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one?

The IUPAC name of carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one (CID 176516747) is carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one.

What is the SMILES notation for carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one?

The canonical SMILES for carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(C)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(C)=O)C3=N1.O=C=O.

What is the InChIKey of carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one?

The InChIKey is MAHDFMRSTDTWHP-YUDYUQFDSA-N. The full InChI is InChI=1S/C42H46N4O2.CO2/c1-10-28-23(6)31-19-34-36(20(2)3)26(9)40(45-34)38(27-14-11-21(4)12-15-27)39-24(7)29(16-13-22(5)47)41(46-39)30-17-35(48)37-25(8)32(44-42(30)37)18-33(28)43-31;2-1-3/h11-12,14-15,18-20,24,29,46,48H,10,13,16-17H2,1-9H3;/b33-18-,34-19-,39-38-,41-30-;/t24-,29-;/m0./s1.

What are the key properties of carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one?

carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one has a molecular weight of 682.87 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-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]butan-2-one is sourced from PubChem (CID 176516747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).