methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C39H46N4O5 — CID 155488596

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 155488596) has the molecular formula C39H46N4O5 and a molecular weight of 650.82 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 155488596
• Molecular Formula: C39H46N4O5
• Molecular Weight: 650.82 g/mol
• Exact Mass: 650.35
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(O)OC/C=C/C)[C@@H]1C
• InChI: InChI=1S/C39H46N4O5/c1-9-12-15-48-32(44)14-13-25-21(6)28-16-26-19(4)23(10-2)30(40-26)17-27-20(5)24(11-3)31(41-27)18-29-22(7)33-37(43-29)34(36(25)42-28)35(38(33)45)39(46)47-8/h9-10,12,16-18,21,25,32,35,40-44H,2,11,13-15H2,1,3-8H3/b12-9+,27-17-,28-16-,31-18-,36-34-/t21-,25-,32?,35+/m0/s1
• InChIKey: PRBXWTUMBAWLHT-XEHQCXKDSA-N
• XLogP: 5.06
• TPSA: 132.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.82
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 155488596) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)[C@@H](CCC(O)OC/C=C/C)[C@@H]1C.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is PRBXWTUMBAWLHT-XEHQCXKDSA-N. The full InChI is InChI=1S/C39H46N4O5/c1-9-12-15-48-32(44)14-13-25-21(6)28-16-26-19(4)23(10-2)30(40-26)17-27-20(5)24(11-3)31(41-27)18-29-22(7)33-37(43-29)34(36(25)42-28)35(38(33)45)39(46)47-8/h9-10,12,16-18,21,25,32,35,40-44H,2,11,13-15H2,1,3-8H3/b12-9+,27-17-,28-16-,31-18-,36-34-/t21-,25-,32?,35+/m0/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 650.82 g/mol, XLogP of 5.06, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-22-[3-[(E)-but-2-enoxy]-3-hydroxypropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 155488596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).