ethyl (7S,10R,11S,12S,16R)-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

C29H44N2O7S — CID 59066073

About ethyl (7S,10R,11S,12S,16R)-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

ethyl (7S,10R,11S,12S,16R)-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 59066073) has the molecular formula C29H44N2O7S and a molecular weight of 564.75 g/mol. Its IUPAC name is ethyl (7S,10R,11S,12S,16R)-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: ethyl (7S,10R,11S,12S,16R)-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: 59066073
• Molecular Formula: C29H44N2O7S
• Molecular Weight: 564.75 g/mol
• Exact Mass: 564.29
• IUPAC Name: ethyl (7S,10R,11S,12S,16R)-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: CCOC(=O)N1C2CC(/C(C)=C/c3csc(C)n3)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]21
• InChI: InChI=1S/C29H44N2O7S/c1-8-37-28(36)31-21-11-9-10-16(2)26(34)18(4)27(35)29(6,7)24(32)14-25(33)38-23(13-22(21)31)17(3)12-20-15-39-19(5)30-20/h12,15-16,18,21-24,26,32,34H,8-11,13-14H2,1-7H3/b17-12+/t16-,18+,21+,22?,23?,24-,26-,31?/m0/s1
• InChIKey: JRKBDIZRCRGAIO-HLQOMDMHSA-N
• XLogP: 4.53
• TPSA: 126.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.75
LogP ≤ 5	4.53
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 ethyl (7S,10R,11S,12S,16R)-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 ethyl (7S,10R,11S,12S,16R)-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 59066073) is ethyl (7S,10R,11S,12S,16R)-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 ethyl (7S,10R,11S,12S,16R)-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 ethyl (7S,10R,11S,12S,16R)-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 CCOC(=O)N1C2CC(/C(C)=C/c3csc(C)n3)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@H]21.

What is the InChIKey of ethyl (7S,10R,11S,12S,16R)-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 JRKBDIZRCRGAIO-HLQOMDMHSA-N. The full InChI is InChI=1S/C29H44N2O7S/c1-8-37-28(36)31-21-11-9-10-16(2)26(34)18(4)27(35)29(6,7)24(32)14-25(33)38-23(13-22(21)31)17(3)12-20-15-39-19(5)30-20/h12,15-16,18,21-24,26,32,34H,8-11,13-14H2,1-7H3/b17-12+/t16-,18+,21+,22?,23?,24-,26-,31?/m0/s1.

What are the key properties of ethyl (7S,10R,11S,12S,16R)-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?

ethyl (7S,10R,11S,12S,16R)-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 564.75 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7S,10R,11S,12S,16R)-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 59066073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).