carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane

C85H92N8O9 — CID 176536585

About carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane

carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane (PubChem CID 176536585) has the molecular formula C85H92N8O9 and a molecular weight of 1369.72 g/mol. Its IUPAC name is carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane.

Molecular Properties

• Compound Name: carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane
• PubChem CID: 176536585
• Molecular Formula: C85H92N8O9
• Molecular Weight: 1369.72 g/mol
• Exact Mass: 1368.70
• IUPAC Name: carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane
• SMILES: C.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.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(OC=O)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.O=C=O
• InChI: InChI=1S/C42H46N4O2.C41H42N4O5.CO2.CH4/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;1-8-26-20(4)29-17-32-35(19(2)3)23(7)39(44-32)37(24-9-11-25(12-10-24)50-18-46)38-21(5)27(13-14-34(48)49)40(45-38)28-15-33(47)36-22(6)30(43-41(28)36)16-31(26)42-29;2-1-3;/h11-12,14-15,18-20,24,29,46,48H,10,13,16-17H2,1-9H3;9-12,16-19,21,27,45,47H,8,13-15H2,1-7H3,(H,48,49);;1H4/b33-18-,34-19-,39-38-,41-30-;31-16-,32-17-,38-37-,40-28-;;/t24-,29-;21-,27-;;/m00../s1
• InChIKey: DLSGEGWUFYKGKB-TXGRUFJTSA-N
• XLogP: 17.81
• TPSA: 253.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.72
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane?

The IUPAC name of carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane (CID 176536585) is carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane.

What is the SMILES notation for carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane?

The canonical SMILES for carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane is C.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.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C(/c5ccc(OC=O)cc5)C5=N/C(=C\2)C(C(C)C)=C5C)[C@@H](C)[C@@H]4CCC(=O)O)C3=N1.O=C=O.

What is the InChIKey of carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane?

The InChIKey is DLSGEGWUFYKGKB-TXGRUFJTSA-N. The full InChI is InChI=1S/C42H46N4O2.C41H42N4O5.CO2.CH4/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;1-8-26-20(4)29-17-32-35(19(2)3)23(7)39(44-32)37(24-9-11-25(12-10-24)50-18-46)38-21(5)27(13-14-34(48)49)40(45-38)28-15-33(47)36-22(6)30(43-41(28)36)16-31(26)42-29;2-1-3;/h11-12,14-15,18-20,24,29,46,48H,10,13,16-17H2,1-9H3;9-12,16-19,21,27,45,47H,8,13-15H2,1-7H3,(H,48,49);;1H4/b33-18-,34-19-,39-38-,41-30-;31-16-,32-17-,38-37-,40-28-;;/t24-,29-;21-,27-;;/m00../s1.

What are the key properties of carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane?

carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane has a molecular weight of 1369.72 g/mol, XLogP of 17.81, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;3-[(21S,22S)-11-ethyl-19-(4-formyloxyphenyl)-4-hydroxy-12,17,21,26-tetramethyl-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]propanoic acid;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;methane is sourced from PubChem (CID 176536585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).