[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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

C45H66N4O8 — CID 73437978

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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 73437978) has the molecular formula C45H66N4O8 and a molecular weight of 791.04 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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: 73437978
• Molecular Formula: C45H66N4O8
• Molecular Weight: 791.04 g/mol
• Exact Mass: 790.49
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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(NCCN(CC=C(C)C)C34CC5CC(CC(C5)C3)C4)=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/C45H66N4O8/c1-26(2)12-14-49(45-23-31-19-32(24-45)21-33(20-31)25-45)15-13-47-39-34-16-27(3)17-38(56-8)40(51)29(5)18-30(6)42(57-44(46)54)37(55-7)11-9-10-28(4)43(53)48-35(41(34)52)22-36(39)50/h9-12,18,22,27,29,31-33,37-38,40,42,47,51H,13-17,19-21,23-25H2,1-8H3,(H2,46,54)(H,48,53)/b11-9-,28-10+,30-18+/t27-,29+,31?,32?,33?,37+,38+,40-,42+,45?/m1/s1
• InChIKey: NAMLBWNYUONUMW-KDJDGAFISA-N
• XLogP: 5.59
• TPSA: 169.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.04
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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 73437978) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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(NCCN(CC=C(C)C)C34CC5CC(CC(C5)C3)C4)=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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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 NAMLBWNYUONUMW-KDJDGAFISA-N. The full InChI is InChI=1S/C45H66N4O8/c1-26(2)12-14-49(45-23-31-19-32(24-45)21-33(20-31)25-45)15-13-47-39-34-16-27(3)17-38(56-8)40(51)29(5)18-30(6)42(57-44(46)54)37(55-7)11-9-10-28(4)43(53)48-35(41(34)52)22-36(39)50/h9-12,18,22,27,29,31-33,37-38,40,42,47,51H,13-17,19-21,23-25H2,1-8H3,(H2,46,54)(H,48,53)/b11-9-,28-10+,30-18+/t27-,29+,31?,32?,33?,37+,38+,40-,42+,45?/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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 791.04 g/mol, XLogP of 5.59, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[1-adamantyl(3-methylbut-2-enyl)amino]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 73437978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).