(3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C30H45FN2O5S — CID 90829416

About (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 90829416) has the molecular formula C30H45FN2O5S and a molecular weight of 564.76 g/mol. Its IUPAC name is (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 90829416
• Molecular Formula: C30H45FN2O5S
• Molecular Weight: 564.76 g/mol
• Exact Mass: 564.30
• IUPAC Name: (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC(C)=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](C(F)=Cc2csc(C)n2)CC2OC2(C)CCC[C@H](C)[C@H]1O
• InChI: InChI=1S/C30H45FN2O5S/c1-17(2)10-11-21-27(36)18(3)9-8-12-30(7)25(38-30)14-23(22(31)13-20-16-39-19(4)32-20)33-26(35)15-24(34)29(5,6)28(21)37/h10,13,16,18,21,23-25,27,34,36H,8-9,11-12,14-15H2,1-7H3,(H,33,35)/t18-,21+,23-,24-,25?,27+,30?/m0/s1
• InChIKey: JKSFLSZURPYUHK-JYCSHANYSA-N
• XLogP: 5.29
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.76
LogP ≤ 5	5.29
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 (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 90829416) is (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CC(C)=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](C(F)=Cc2csc(C)n2)CC2OC2(C)CCC[C@H](C)[C@H]1O.

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

The InChIKey is JKSFLSZURPYUHK-JYCSHANYSA-N. The full InChI is InChI=1S/C30H45FN2O5S/c1-17(2)10-11-21-27(36)18(3)9-8-12-30(7)25(38-30)14-23(22(31)13-20-16-39-19(4)32-20)33-26(35)15-24(34)29(5,6)28(21)37/h10,13,16,18,21,23-25,27,34,36H,8-9,11-12,14-15H2,1-7H3,(H,33,35)/t18-,21+,23-,24-,25?,27+,30?/m0/s1.

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

(3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 564.76 g/mol, XLogP of 5.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11R,12S)-3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 90829416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).