(4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

C29H43NO7 — CID 23651147

About (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

(4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione (PubChem CID 23651147) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione.

Molecular Properties

• Compound Name: (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione
• PubChem CID: 23651147
• Molecular Formula: C29H43NO7
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.30
• IUPAC Name: (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione
• SMILES: CO[C@H]1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/CC[C@H](C)[C@@H](O)/C(C)=C/[C@@H]1C)C2=O
• InChI: InChI=1S/C29H43NO7/c1-16-10-9-11-17(2)29(34)30-23-15-21(31)14-22(26(23)33)27(36-7)20(5)13-24(35-6)28(37-8)19(4)12-18(3)25(16)32/h11-12,14-16,19-20,24-25,27-28,32H,9-10,13H2,1-8H3,(H,30,34)/b17-11+,18-12+/t16-,19-,20-,24-,25+,27+,28+/m0/s1
• InChIKey: TYLDPBRIIHPGJA-CUKHDWGCSA-N
• XLogP: 3.46
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

The IUPAC name of (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione (CID 23651147) is (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione.

What is the SMILES notation for (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

The canonical SMILES for (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione is CO[C@H]1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/CC[C@H](C)[C@@H](O)/C(C)=C/[C@@H]1C)C2=O.

What is the InChIKey of (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

The InChIKey is TYLDPBRIIHPGJA-CUKHDWGCSA-N. The full InChI is InChI=1S/C29H43NO7/c1-16-10-9-11-17(2)29(34)30-23-15-21(31)14-22(26(23)33)27(36-7)20(5)13-24(35-6)28(37-8)19(4)12-18(3)25(16)32/h11-12,14-16,19-20,24-25,27-28,32H,9-10,13H2,1-8H3,(H,30,34)/b17-11+,18-12+/t16-,19-,20-,24-,25+,27+,28+/m0/s1.

What are the key properties of (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

(4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione has a molecular weight of 517.66 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8S,9R,10E,12S,13R,14S,16S,17R)-9-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione is sourced from PubChem (CID 23651147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).