2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide

C32H44FN3O4 — CID 155791501

About 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide

2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide (PubChem CID 155791501) has the molecular formula C32H44FN3O4 and a molecular weight of 553.72 g/mol. Its IUPAC name is 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide
• PubChem CID: 155791501
• Molecular Formula: C32H44FN3O4
• Molecular Weight: 553.72 g/mol
• Exact Mass: 553.33
• IUPAC Name: 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide
• SMILES: C[C@@H]1c2oncc2C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(/C(=N/O)NC(=O)CF)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C32H44FN3O4/c1-18-20-7-8-30(5)23(29(20,4)14-19-17-34-40-26(18)19)13-22(37)25-21-15-28(2,3)9-11-32(21,12-10-31(25,30)6)27(36-39)35-24(38)16-33/h13,17-18,20-21,25,39H,7-12,14-16H2,1-6H3,(H,35,36,38)/t18-,20-,21-,25-,29-,30+,31+,32-/m0/s1
• InChIKey: RSMNLRUIBIZJFY-IFLIQJACSA-N
• XLogP: 6.37
• TPSA: 104.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.72
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide?

The IUPAC name of 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide (CID 155791501) is 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide.

What is the SMILES notation for 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide?

The canonical SMILES for 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide is C[C@@H]1c2oncc2C[C@]2(C)C3=CC(=O)[C@@H]4[C@@H]5CC(C)(C)CC[C@]5(/C(=N/O)NC(=O)CF)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide?

The InChIKey is RSMNLRUIBIZJFY-IFLIQJACSA-N. The full InChI is InChI=1S/C32H44FN3O4/c1-18-20-7-8-30(5)23(29(20,4)14-19-17-34-40-26(18)19)13-22(37)25-21-15-28(2,3)9-11-32(21,12-10-31(25,30)6)27(36-39)35-24(38)16-33/h13,17-18,20-21,25,39H,7-12,14-16H2,1-6H3,(H,35,36,38)/t18-,20-,21-,25-,29-,30+,31+,32-/m0/s1.

What are the key properties of 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide?

2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide has a molecular weight of 553.72 g/mol, XLogP of 6.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(Z)-C-[(1S,2R,5S,10S,11R,15S,22S,23S)-1,2,8,8,15,22-hexamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]-N-hydroxycarbonimidoyl]acetamide is sourced from PubChem (CID 155791501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).