[(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C28H41FN2O7 — CID 58115472

About [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

[(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 58115472) has the molecular formula C28H41FN2O7 and a molecular weight of 536.64 g/mol. Its IUPAC name is [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• PubChem CID: 58115472
• Molecular Formula: C28H41FN2O7
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.29
• IUPAC Name: [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• SMILES: C/C1=C\CC[C@H](CO)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)[C@@H](O)c2cc(F)cc(c2)NC1=O
• InChI: InChI=1S/C28H41FN2O7/c1-15-6-5-7-19(13-32)26(38-28(30)37)18(4)8-16(2)25(35)21(14-33)9-17(3)24(34)20-10-22(29)12-23(11-20)31-27(15)36/h6,8,10-12,16-17,19,21,24-26,32-35H,5,7,9,13-14H2,1-4H3,(H2,30,37)(H,31,36)/b15-6+,18-8+/t16-,17-,19+,21+,24+,25+,26-/m0/s1
• InChIKey: KMEHGWSVFDVJPH-CKDVWZPGSA-N
• XLogP: 3.19
• TPSA: 162.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 58115472) is [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is C/C1=C\CC[C@H](CO)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)[C@@H](O)c2cc(F)cc(c2)NC1=O.

What is the InChIKey of [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The InChIKey is KMEHGWSVFDVJPH-CKDVWZPGSA-N. The full InChI is InChI=1S/C28H41FN2O7/c1-15-6-5-7-19(13-32)26(38-28(30)37)18(4)8-16(2)25(35)21(14-33)9-17(3)24(34)20-10-22(29)12-23(11-20)31-27(15)36/h6,8,10-12,16-17,19,21,24-26,32-35H,5,7,9,13-14H2,1-4H3,(H2,30,37)(H,31,36)/b15-6+,18-8+/t16-,17-,19+,21+,24+,25+,26-/m0/s1.

What are the key properties of [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

[(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 536.64 g/mol, XLogP of 3.19, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8R,9R,10E,12S,13R,14R,16S,17R)-20-fluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 58115472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).