methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate

C33H38N4O3 — CID 166593825

About methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate

methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate (PubChem CID 166593825) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 166593825
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=C4NC(/C=c5\[nH]/c(c(C)c5CC)=C\2)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](C)[C@@H]1C
• InChI: InChI=1S/C33H38N4O3/c1-9-19-16(5)22-11-21-14(3)15(4)30(36-21)28-29(33(39)40-8)32(38)27-18(7)24(37-31(27)28)13-26-20(10-2)17(6)23(35-26)12-25(19)34-22/h9,11-15,24,29-30,34-37H,1,10H2,2-8H3/b21-11-,23-12-,26-13-/t14-,15-,24?,29+,30?/m0/s1
• InChIKey: AXPYPBQECXFIDN-PHOUOZHGSA-N
• XLogP: 3.29
• TPSA: 99.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate (CID 166593825) is methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=C4NC(/C=c5\[nH]/c(c(C)c5CC)=C\2)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](C)[C@@H]1C.

What is the InChIKey of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

The InChIKey is AXPYPBQECXFIDN-PHOUOZHGSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-9-19-16(5)22-11-21-14(3)15(4)30(36-21)28-29(33(39)40-8)32(38)27-18(7)24(37-31(27)28)13-26-20(10-2)17(6)23(35-26)12-25(19)34-22/h9,11-15,24,29-30,34-37H,1,10H2,2-8H3/b21-11-,23-12-,26-13-/t14-,15-,24?,29+,30?/m0/s1.

What are the key properties of methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate?

methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 3.29, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-12,17,21,22,26-pentamethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),9,11,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 166593825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).