amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate

C64H88N6O21 — CID 90882779

About amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate

amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate (PubChem CID 90882779) has the molecular formula C64H88N6O21 and a molecular weight of 1277.43 g/mol. Its IUPAC name is amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate.

Molecular Properties

• Compound Name: amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate
• PubChem CID: 90882779
• Molecular Formula: C64H88N6O21
• Molecular Weight: 1277.43 g/mol
• Exact Mass: 1276.60
• IUPAC Name: amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate
• SMILES: COC1C=CC=C(C)C(=O)Nc2cc(O)c(/N=C/COC(=O)COCC(=O)OC/C=N\c3c(O)cc4c(O)c3CC(C)CC(OC)C(O)C(C)C=C(C)C(C(=O)ON)C(OC)C=CC=C(C)C(=O)N4)c(c2O)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O
• InChI: InChI=1S/C64H88N6O21/c1-33-23-41-54(45(71)29-43(58(41)77)69-61(79)35(3)15-13-17-47(83-9)53(63(81)91-66)37(5)27-38(6)56(75)49(25-33)85-11)67-19-21-88-51(73)31-87-32-52(74)89-22-20-68-55-42-24-34(2)26-50(86-12)57(76)39(7)28-40(8)60(90-64(65)82)48(84-10)18-14-16-36(4)62(80)70-44(59(42)78)30-46(55)72/h13-20,27-30,33-34,38-39,47-50,53,56-57,60,71-72,75-78H,21-26,31-32,66H2,1-12H3,(H2,65,82)(H,69,79)(H,70,80)/b17-13?,18-14?,35-15?,36-16?,37-27?,40-28?,67-19-,68-20+
• InChIKey: JYRZUWCACORPQC-MSBIOIILSA-N
• XLogP: 6.21
• TPSA: 407.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1277.43
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate?

The IUPAC name of amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate (CID 90882779) is amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate.

What is the SMILES notation for amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate?

The canonical SMILES for amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate is COC1C=CC=C(C)C(=O)Nc2cc(O)c(/N=C/COC(=O)COCC(=O)OC/C=N\c3c(O)cc4c(O)c3CC(C)CC(OC)C(O)C(C)C=C(C)C(C(=O)ON)C(OC)C=CC=C(C)C(=O)N4)c(c2O)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O.

What is the InChIKey of amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate?

The InChIKey is JYRZUWCACORPQC-MSBIOIILSA-N. The full InChI is InChI=1S/C64H88N6O21/c1-33-23-41-54(45(71)29-43(58(41)77)69-61(79)35(3)15-13-17-47(83-9)53(63(81)91-66)37(5)27-38(6)56(75)49(25-33)85-11)67-19-21-88-51(73)31-87-32-52(74)89-22-20-68-55-42-24-34(2)26-50(86-12)57(76)39(7)28-40(8)60(90-64(65)82)48(84-10)18-14-16-36(4)62(80)70-44(59(42)78)30-46(55)72/h13-20,27-30,33-34,38-39,47-50,53,56-57,60,71-72,75-78H,21-26,31-32,66H2,1-12H3,(H2,65,82)(H,69,79)(H,70,80)/b17-13?,18-14?,35-15?,36-16?,37-27?,40-28?,67-19-,68-20+.

What are the key properties of amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate?

amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate has a molecular weight of 1277.43 g/mol, XLogP of 6.21, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for amino 19-[2-[2-[2-[2-[(9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl)imino]ethoxy]-2-oxoethoxy]acetyl]oxyethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaene-9-carboxylate is sourced from PubChem (CID 90882779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).