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

C31H48N2O6 — CID 142652911

About 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-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-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142652911) has the molecular formula C31H48N2O6 and a molecular weight of 544.73 g/mol. Its IUPAC name is 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-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-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142652911
• Molecular Formula: C31H48N2O6
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.35
• IUPAC Name: 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-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)=Cc2coc(C)n2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C31H48N2O6/c1-18(2)11-12-23-28(36)19(3)10-9-13-31(8)26(39-31)15-24(20(4)14-22-17-38-21(5)32-22)33-27(35)16-25(34)30(6,7)29(23)37/h11,14,17,19,23-26,28,34,36H,9-10,12-13,15-16H2,1-8H3,(H,33,35)
• InChIKey: COVFLKCFTFGVAX-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 125.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-methyl-1,3-oxazol-4-yl)prop-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-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142652911) is 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-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-(2-methyl-1,3-oxazol-4-yl)prop-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-(2-methyl-1,3-oxazol-4-yl)prop-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)=Cc2coc(C)n2)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-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is COVFLKCFTFGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O6/c1-18(2)11-12-23-28(36)19(3)10-9-13-31(8)26(39-31)15-24(20(4)14-22-17-38-21(5)32-22)33-27(35)16-25(34)30(6,7)29(23)37/h11,14,17,19,23-26,28,34,36H,9-10,12-13,15-16H2,1-8H3,(H,33,35).

What are the key properties of 7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-[1-(2-methyl-1,3-oxazol-4-yl)prop-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-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 544.73 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142652911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).