[(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C31H46N4O6 — CID 20768763

About [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 20768763) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 20768763
• Molecular Formula: C31H46N4O6
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.34
• IUPAC Name: [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: C/C1=C/C=C\C(C)C(OC(N)=O)/C(C)=C\C(C)C(O)C(C)CCCC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O
• InChI: InChI=1S/C31H46N4O6/c1-18-10-9-13-23-26(33-14-15-35(6)7)25(36)17-24(28(23)38)34-30(39)20(3)12-8-11-19(2)29(41-31(32)40)22(5)16-21(4)27(18)37/h8,11-12,16-19,21,27,29,33,37H,9-10,13-15H2,1-7H3,(H2,32,40)(H,34,39)/b11-8-,20-12-,22-16-
• InChIKey: FCFBNMSQRSVDIA-LBBMIAAWSA-N
• XLogP: 2.91
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 20768763) is [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-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 [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is C/C1=C/C=C\C(C)C(OC(N)=O)/C(C)=C\C(C)C(O)C(C)CCCC2=C(NCCN(C)C)C(=O)C=C(NC1=O)C2=O.

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

The InChIKey is FCFBNMSQRSVDIA-LBBMIAAWSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-18-10-9-13-23-26(33-14-15-35(6)7)25(36)17-24(28(23)38)34-30(39)20(3)12-8-11-19(2)29(41-31(32)40)22(5)16-21(4)27(18)37/h8,11-12,16-19,21,27,29,33,37H,9-10,13-15H2,1-7H3,(H2,32,40)(H,34,39)/b11-8-,20-12-,22-16-.

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

[(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-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 570.73 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6Z,10Z)-19-[2-(dimethylamino)ethylamino]-13-hydroxy-4,8,10,12,14-pentamethyl-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 20768763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).