methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate

C41H50N4O5 — CID 155926586

About methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate

methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate (PubChem CID 155926586) has the molecular formula C41H50N4O5 and a molecular weight of 678.87 g/mol. Its IUPAC name is methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate
• PubChem CID: 155926586
• Molecular Formula: C41H50N4O5
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.38
• IUPAC Name: methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(c(C)c3CC)C2)[C@@H](CCC(=O)OC/C=C(\C)CC)[C@@H]1C
• InChI: InChI=1S/C41H50N4O5/c1-10-20(4)15-16-50-34(46)14-13-27-23(7)30-17-28-21(5)25(11-2)32(42-28)18-29-22(6)26(12-3)33(43-29)19-31-24(8)35-39(45-31)36(38(27)44-30)37(40(35)47)41(48)49-9/h11,15,17,19,23,27,37-38,42-45H,2,10,12-14,16,18H2,1,3-9H3/b20-15+,30-17-,31-19-/t23-,27-,37+,38?/m0/s1
• InChIKey: SIGJTMNXKULBRL-XRMATNPWSA-N
• XLogP: 5.62
• TPSA: 129.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate (CID 155926586) is methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(c(C)c3CC)C2)[C@@H](CCC(=O)OC/C=C(\C)CC)[C@@H]1C.

What is the InChIKey of methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate?

The InChIKey is SIGJTMNXKULBRL-XRMATNPWSA-N. The full InChI is InChI=1S/C41H50N4O5/c1-10-20(4)15-16-50-34(46)14-13-27-23(7)30-17-28-21(5)25(11-2)32(42-28)18-29-22(6)26(12-3)33(43-29)19-31-24(8)35-39(45-31)36(38(27)44-30)37(40(35)47)41(48)49-9/h11,15,17,19,23,27,37-38,42-45H,2,10,12-14,16,18H2,1,3-9H3/b20-15+,30-17-,31-19-/t23-,27-,37+,38?/m0/s1.

What are the key properties of methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate?

methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate has a molecular weight of 678.87 g/mol, XLogP of 5.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8Z,19E,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-[3-[(E)-3-methylpent-2-enoxy]-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 155926586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).