methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

C39H44N4O6 — CID 155926609

About methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (PubChem CID 155926609) has the molecular formula C39H44N4O6 and a molecular weight of 664.80 g/mol. Its IUPAC name is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 155926609
• Molecular Formula: C39H44N4O6
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.33
• IUPAC Name: methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-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\O)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C/C)[C@@H]1C
• InChI: InChI=1S/C39H44N4O6/c1-8-11-14-49-32(45)13-12-24-20(5)27-15-26-19(4)22(9-2)29(40-26)17-31-25(18-44)23(10-3)30(41-31)16-28-21(6)33-37(43-28)34(36(24)42-27)35(38(33)46)39(47)48-7/h8-9,11,15-18,20,24,35-36,40-44H,2,10,12-14H2,1,3-7H3/b11-8+,25-18-,27-15-,28-16-,31-17-/t20-,24-,35+,36?/m0/s1
• InChIKey: ANMSLXGZTSVGRB-JWNPKHKLSA-N
• XLogP: 3.06
• TPSA: 149.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (CID 155926609) is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-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\O)c3CC)=C\2)[C@@H](CCC(=O)OC/C=C/C)[C@@H]1C.

What is the InChIKey of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The InChIKey is ANMSLXGZTSVGRB-JWNPKHKLSA-N. The full InChI is InChI=1S/C39H44N4O6/c1-8-11-14-49-32(45)13-12-24-20(5)27-15-26-19(4)22(9-2)29(40-26)17-31-25(18-44)23(10-3)30(41-31)16-28-21(6)33-37(43-28)34(36(24)42-27)35(38(33)46)39(47)48-7/h8-9,11,15-18,20,24,35-36,40-44H,2,10,12-14H2,1,3-7H3/b11-8+,25-18-,27-15-,28-16-,31-17-/t20-,24-,35+,36?/m0/s1.

What are the key properties of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate has a molecular weight of 664.80 g/mol, XLogP of 3.06, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 155926609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).