(2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol

C40H46N4O2+2 — CID 11400273

About (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol

(2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol (PubChem CID 11400273) has the molecular formula C40H46N4O2+2 and a molecular weight of 614.83 g/mol. Its IUPAC name is (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol.

Molecular Properties

• Compound Name: (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol
• PubChem CID: 11400273
• Molecular Formula: C40H46N4O2+2
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.36
• IUPAC Name: (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol
• SMILES: C[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N([C@@H]7OCC=C(C1)[C@H](C[C@@H]32)[C@@H]7[C@H]54)[C@@H]69
• InChI: InChI=1S/C40H46N4O2/c1-43-15-13-39-30-8-4-6-10-32(30)42-36(39)28(26(19-33(39)43)24(22-43)11-17-45)21-41-31-9-5-3-7-29(31)40-14-16-44(2)23-25-12-18-46-38(42)35(37(40)41)27(25)20-34(40)44/h3-12,21,26-27,33-38,45H,13-20,22-23H2,1-2H3/q+2/b24-11-,28-21-/t26-,27-,33-,34-,35+,36-,37-,38+,39+,40+,43?,44?/m0/s1
• InChIKey: XTGCVJVMJIZFPC-KQEYNUSVSA-N
• XLogP: 4.46
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol?

The IUPAC name of (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol (CID 11400273) is (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol.

What is the SMILES notation for (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol?

The canonical SMILES for (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol is C[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N([C@@H]7OCC=C(C1)[C@H](C[C@@H]32)[C@@H]7[C@H]54)[C@@H]69.

What is the InChIKey of (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol?

The InChIKey is XTGCVJVMJIZFPC-KQEYNUSVSA-N. The full InChI is InChI=1S/C40H46N4O2/c1-43-15-13-39-30-8-4-6-10-32(30)42-36(39)28(26(19-33(39)43)24(22-43)11-17-45)21-41-31-9-5-3-7-29(31)40-14-16-44(2)23-25-12-18-46-38(42)35(37(40)41)27(25)20-34(40)44/h3-12,21,26-27,33-38,45H,13-20,22-23H2,1-2H3/q+2/b24-11-,28-21-/t26-,27-,33-,34-,35+,36-,37-,38+,39+,40+,43?,44?/m0/s1.

What are the key properties of (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol?

(2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol has a molecular weight of 614.83 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(1S,9R,16S,18R,19R,20S,21S,29Z,31S,37S,39S)-15,34-dimethyl-10-oxa-8,28-diaza-15,34-diazoniadodecacyclo[29.5.2.215,21.11,30.02,7.09,19.013,18.016,21.020,28.022,27.034,37.08,39]hentetraconta-2,4,6,12,22,24,26,29-octaen-32-ylidene]ethanol is sourced from PubChem (CID 11400273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).