7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C32H48N2O5 — CID 54447149

About 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 54447149) has the molecular formula C32H48N2O5 and a molecular weight of 540.75 g/mol. Its IUPAC name is 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 54447149
• Molecular Formula: C32H48N2O5
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.36
• IUPAC Name: 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(C)=CCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(C)=Cc2ccccn2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C32H48N2O5/c1-20(2)13-14-24-29(37)21(3)11-10-15-32(7)27(39-32)18-25(22(4)17-23-12-8-9-16-33-23)34-28(36)19-26(35)31(5,6)30(24)38/h8-9,12-13,16-17,21,24-27,29,35,37H,10-11,14-15,18-19H2,1-7H3,(H,34,36)
• InChIKey: WSHYUSWAZNBMMZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 54447149) is 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CC(C)=CCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(C)=Cc2ccccn2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is WSHYUSWAZNBMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O5/c1-20(2)13-14-24-29(37)21(3)11-10-15-32(7)27(39-32)18-25(22(4)17-23-12-8-9-16-33-23)34-28(36)19-26(35)31(5,6)30(24)38/h8-9,12-13,16-17,21,24-27,29,35,37H,10-11,14-15,18-19H2,1-7H3,(H,34,36).

What are the key properties of 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 540.75 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 54447149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).