(4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

C28H41NO8 — CID 11519223

About (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione

(4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione (PubChem CID 11519223) has the molecular formula C28H41NO8 and a molecular weight of 519.64 g/mol. Its IUPAC name is (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione.

Molecular Properties

• Compound Name: (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione
• PubChem CID: 11519223
• Molecular Formula: C28H41NO8
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.28
• IUPAC Name: (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione
• SMILES: COC1=C2C[C@H](C)C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=CC1=O)C2=O
• InChI: InChI=1S/C28H41NO8/c1-15-11-19-26(33)20(14-21(30)27(19)37-7)29-28(34)16(2)9-8-10-22(35-5)24(31)17(3)13-18(4)25(32)23(12-15)36-6/h9,13-15,18,22-25,31-32H,8,10-12H2,1-7H3,(H,29,34)/b16-9+,17-13+/t15-,18+,22-,23-,24-,25-/m0/s1
• InChIKey: STJZXLRSQNVEGC-SHOSWUJHSA-N
• XLogP: 2.53
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
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 (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

The IUPAC name of (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione (CID 11519223) is (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione.

What is the SMILES notation for (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

The canonical SMILES for (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione is COC1=C2C[C@H](C)C[C@H](OC)[C@@H](O)[C@H](C)/C=C(\C)[C@H](O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=CC1=O)C2=O.

What is the InChIKey of (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

The InChIKey is STJZXLRSQNVEGC-SHOSWUJHSA-N. The full InChI is InChI=1S/C28H41NO8/c1-15-11-19-26(33)20(14-21(30)27(19)37-7)29-28(34)16(2)9-8-10-22(35-5)24(31)17(3)13-18(4)25(32)23(12-15)36-6/h9,13-15,18,22-25,31-32H,8,10-12H2,1-7H3,(H,29,34)/b16-9+,17-13+/t15-,18+,22-,23-,24-,25-/m0/s1.

What are the key properties of (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione?

(4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione has a molecular weight of 519.64 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,8S,9S,10E,12R,13S,14S,16S)-9,13-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraene-3,20,22-trione is sourced from PubChem (CID 11519223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).