[(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate

C34H52N4O10 — CID 11285365

About [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate

[(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate (PubChem CID 11285365) has the molecular formula C34H52N4O10 and a molecular weight of 676.81 g/mol. Its IUPAC name is [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate
• PubChem CID: 11285365
• Molecular Formula: C34H52N4O10
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.37
• IUPAC Name: [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate
• SMILES: CO[C@@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOCCN)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C34H52N4O10/c1-20-16-24-29(37-11-13-47-15-14-46-12-10-35)26(39)19-25(31(24)41)38-33(42)21(2)8-7-9-27(44-5)32(48-34(36)43)23(4)18-22(3)30(40)28(17-20)45-6/h7-9,18-20,22,27-28,30,32,37,40H,10-17,35H2,1-6H3,(H2,36,43)(H,38,42)/b9-7-,21-8+,23-18+/t20-,22+,27+,28+,30-,32+/m0/s1
• InChIKey: RLLYVIHIAOCALT-KALRCHDASA-N
• XLogP: 1.34
• TPSA: 210.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate?

The IUPAC name of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate (CID 11285365) is [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate.

What is the SMILES notation for [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate?

The canonical SMILES for [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate is CO[C@@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCOCCOCCN)=C(C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate?

The InChIKey is RLLYVIHIAOCALT-KALRCHDASA-N. The full InChI is InChI=1S/C34H52N4O10/c1-20-16-24-29(37-11-13-47-15-14-46-12-10-35)26(39)19-25(31(24)41)38-33(42)21(2)8-7-9-27(44-5)32(48-34(36)43)23(4)18-22(3)30(40)28(17-20)45-6/h7-9,18-20,22,27-28,30,32,37,40H,10-17,35H2,1-6H3,(H2,36,43)(H,38,42)/b9-7-,21-8+,23-18+/t20-,22+,27+,28+,30-,32+/m0/s1.

What are the key properties of [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate?

[(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate has a molecular weight of 676.81 g/mol, XLogP of 1.34, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-19-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-13-hydroxy-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] carbamate is sourced from PubChem (CID 11285365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).