[(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate

C36H54N4O9 — CID 158217681

About [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate

[(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate (PubChem CID 158217681) has the molecular formula C36H54N4O9 and a molecular weight of 686.85 g/mol. Its IUPAC name is [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate.

Molecular Properties

• Compound Name: [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
• PubChem CID: 158217681
• Molecular Formula: C36H54N4O9
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.39
• IUPAC Name: [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
• SMILES: CCNC(=O)O[C@H]1[C@H](C)/C=C(\C)[C@@H](OC(C)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@H]1OC)C2=O
• InChI: InChI=1S/C36H54N4O9/c1-11-37-36(45)49-34-24(5)19-23(4)33(48-25(6)41)29(46-9)14-12-13-22(3)35(44)39-27-20-28(42)31(38-15-16-40(7)8)26(32(27)43)17-21(2)18-30(34)47-10/h12-14,19-21,24,29-30,33-34,38H,11,15-18H2,1-10H3,(H,37,45)(H,39,44)/b14-12-,22-13+,23-19+/t21-,24+,29+,30+,33+,34-/m0/s1
• InChIKey: GCWAAGZLCMRJFB-DCJZLMMWSA-N
• XLogP: 3.13
• TPSA: 161.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

The IUPAC name of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate (CID 158217681) is [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate.

What is the SMILES notation for [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

The canonical SMILES for [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate is CCNC(=O)O[C@H]1[C@H](C)/C=C(\C)[C@@H](OC(C)=O)[C@H](OC)/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@H](C)C[C@H]1OC)C2=O.

What is the InChIKey of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

The InChIKey is GCWAAGZLCMRJFB-DCJZLMMWSA-N. The full InChI is InChI=1S/C36H54N4O9/c1-11-37-36(45)49-34-24(5)19-23(4)33(48-25(6)41)29(46-9)14-12-13-22(3)35(44)39-27-20-28(42)31(38-15-16-40(7)8)26(32(27)43)17-21(2)18-30(34)47-10/h12-14,19-21,24,29-30,33-34,38H,11,15-18H2,1-10H3,(H,37,45)(H,39,44)/b14-12-,22-13+,23-19+/t21-,24+,29+,30+,33+,34-/m0/s1.

What are the key properties of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

[(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate has a molecular weight of 686.85 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-(dimethylamino)ethylamino]-13-(ethylcarbamoyloxy)-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate is sourced from PubChem (CID 158217681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).