methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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

C39H46N4O4 — CID 155926611

About methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 155926611) has the molecular formula C39H46N4O4 and a molecular weight of 634.82 g/mol. Its IUPAC name is methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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: 155926611
• Molecular Formula: C39H46N4O4
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.35
• IUPAC Name: methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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[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/C39H46N4O4/c1-9-12-15-47-35(44)14-13-26-22(6)31-17-29-20(4)24(10-2)33(40-29)18-30-21(5)25(11-3)34(41-30)19-32-23(7)27-16-28(39(45)46-8)36(37(26)42-31)38(27)43-32/h9-10,12,17-19,22,26,28,40-43H,2,11,13-16H2,1,3-8H3/b12-9-,30-18-,31-17-,34-19-,37-36-/t22-,26-,28-/m0/s1
• InChIKey: LVMBZGMRFUBOCK-JKMSMCRRSA-N
• XLogP: 5.63
• TPSA: 112.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 155926611) is methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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[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,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 LVMBZGMRFUBOCK-JKMSMCRRSA-N. The full InChI is InChI=1S/C39H46N4O4/c1-9-12-15-47-35(44)14-13-26-22(6)31-17-29-20(4)24(10-2)33(40-29)18-30-21(5)25(11-3)34(41-30)19-32-23(7)27-16-28(39(45)46-8)36(37(26)42-31)38(27)43-32/h9-10,12,17-19,22,26,28,40-43H,2,11,13-16H2,1,3-8H3/b12-9-,30-18-,31-17-,34-19-,37-36-/t22-,26-,28-/m0/s1.

What are the key properties of methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 634.82 g/mol, XLogP of 5.63, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3S,9Z,13Z,19Z,21S,22S)-22-[3-[(Z)-but-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-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 155926611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).