10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C29H41ClN2O5S — CID 142652914

About 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142652914) has the molecular formula C29H41ClN2O5S and a molecular weight of 565.18 g/mol. Its IUPAC name is 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142652914
• Molecular Formula: C29H41ClN2O5S
• Molecular Weight: 565.18 g/mol
• Exact Mass: 564.24
• IUPAC Name: 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C#CCCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(Cl)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C29H41ClN2O5S/c1-7-8-11-20-26(35)17(2)10-9-12-29(6)24(37-29)14-22(21(30)13-19-16-38-18(3)31-19)32-25(34)15-23(33)28(4,5)27(20)36/h1,13,16-17,20,22-24,26,33,35H,8-12,14-15H2,2-6H3,(H,32,34)
• InChIKey: GUWVHKMEMWYALS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.18
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142652914) is 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C#CCCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(Cl)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is GUWVHKMEMWYALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN2O5S/c1-7-8-11-20-26(35)17(2)10-9-12-29(6)24(37-29)14-22(21(30)13-19-16-38-18(3)31-19)32-25(34)15-23(33)28(4,5)27(20)36/h1,13,16-17,20,22-24,26,33,35H,8-12,14-15H2,2-6H3,(H,32,34).

What are the key properties of 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 565.18 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-but-3-ynyl-3-[1-chloro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142652914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).