(13,19,20,22-tetrahydroxy-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-9-yl) carbamate

C28H40N2O9 — CID 162973554

About (13,19,20,22-tetrahydroxy-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-9-yl) carbamate

(13,19,20,22-tetrahydroxy-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-9-yl) carbamate (PubChem CID 162973554) has the molecular formula C28H40N2O9 and a molecular weight of 548.63 g/mol. Its IUPAC name is (13,19,20,22-tetrahydroxy-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-9-yl) carbamate.

Molecular Properties

• Compound Name: (13,19,20,22-tetrahydroxy-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-9-yl) carbamate
• PubChem CID: 162973554
• Molecular Formula: C28H40N2O9
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.27
• IUPAC Name: (13,19,20,22-tetrahydroxy-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-9-yl) carbamate
• SMILES: COC1C=CC=C(C)C(=O)Nc2cc(O)c(O)c(c2O)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O
• InChI: InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,31-34H,10-11H2,1-6H3,(H2,29,36)(H,30,35)
• InChIKey: SSTZKOMSVQUZSD-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 180.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13,19,20,22-tetrahydroxy-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-9-yl) carbamate?

The IUPAC name of (13,19,20,22-tetrahydroxy-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-9-yl) carbamate (CID 162973554) is (13,19,20,22-tetrahydroxy-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-9-yl) carbamate.

What is the SMILES notation for (13,19,20,22-tetrahydroxy-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-9-yl) carbamate?

The canonical SMILES for (13,19,20,22-tetrahydroxy-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-9-yl) carbamate is COC1C=CC=C(C)C(=O)Nc2cc(O)c(O)c(c2O)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O.

What is the InChIKey of (13,19,20,22-tetrahydroxy-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-9-yl) carbamate?

The InChIKey is SSTZKOMSVQUZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,31-34H,10-11H2,1-6H3,(H2,29,36)(H,30,35).

What are the key properties of (13,19,20,22-tetrahydroxy-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-9-yl) carbamate?

(13,19,20,22-tetrahydroxy-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-9-yl) carbamate has a molecular weight of 548.63 g/mol, XLogP of 3.26, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13,19,20,22-tetrahydroxy-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-9-yl) carbamate is sourced from PubChem (CID 162973554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).