tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate

C31H48N2O7S — CID 21341891

About tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate

tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate (PubChem CID 21341891) has the molecular formula C31H48N2O7S and a molecular weight of 592.80 g/mol. Its IUPAC name is tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate
• PubChem CID: 21341891
• Molecular Formula: C31H48N2O7S
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.32
• IUPAC Name: tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate
• SMILES: C/C(=C\c1csc(C)n1)C1CC2C(CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H48N2O7S/c1-17-11-10-12-22-23(33(22)29(38)40-30(5,6)7)14-24(18(2)13-21-16-41-20(4)32-21)39-26(35)15-25(34)31(8,9)28(37)19(3)27(17)36/h13,16-17,19,22-25,27,34,36H,10-12,14-15H2,1-9H3/b18-13+
• InChIKey: XKEAOSVYEXHLMF-QGOAFFKASA-N
• XLogP: 5.31
• TPSA: 126.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.80
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate?

The IUPAC name of tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate (CID 21341891) is tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate.

What is the SMILES notation for tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate?

The canonical SMILES for tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate is C/C(=C\c1csc(C)n1)C1CC2C(CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate?

The InChIKey is XKEAOSVYEXHLMF-QGOAFFKASA-N. The full InChI is InChI=1S/C31H48N2O7S/c1-17-11-10-12-22-23(33(22)29(38)40-30(5,6)7)14-24(18(2)13-21-16-41-20(4)32-21)39-26(35)15-25(34)31(8,9)28(37)19(3)27(17)36/h13,16-17,19,22-25,27,34,36H,10-12,14-15H2,1-9H3/b18-13+.

What are the key properties of tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate?

tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate has a molecular weight of 592.80 g/mol, XLogP of 5.31, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate is sourced from PubChem (CID 21341891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).