[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C32H48N4O8 — CID 58893153

About [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 58893153) has the molecular formula C32H48N4O8 and a molecular weight of 616.76 g/mol. Its IUPAC name is [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 58893153
• Molecular Formula: C32H48N4O8
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.35
• IUPAC Name: [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CNCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C32H48N4O8/c1-18-14-22-27(35-13-9-12-34-5)24(37)17-23(29(22)39)36-31(40)19(2)10-8-11-25(42-6)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-7/h8,10-11,16-18,20,25-26,28,30,34-35,38H,9,12-15H2,1-7H3,(H2,33,41)(H,36,40)/b11-8-,19-10+,21-16+
• InChIKey: DAAPRGOCXBPIBV-LNPUBXBTSA-N
• XLogP: 1.96
• TPSA: 178.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 58893153) is [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CNCCCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is DAAPRGOCXBPIBV-LNPUBXBTSA-N. The full InChI is InChI=1S/C32H48N4O8/c1-18-14-22-27(35-13-9-12-34-5)24(37)17-23(29(22)39)36-31(40)19(2)10-8-11-25(42-6)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-7/h8,10-11,16-18,20,25-26,28,30,34-35,38H,9,12-15H2,1-7H3,(H2,33,41)(H,36,40)/b11-8-,19-10+,21-16+.

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

[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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 616.76 g/mol, XLogP of 1.96, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[3-(methylamino)propylamino]-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 58893153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).