methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C39H54FN5O11 — CID 159782797

About methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 159782797) has the molecular formula C39H54FN5O11 and a molecular weight of 787.88 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 159782797
• Molecular Formula: C39H54FN5O11
• Molecular Weight: 787.88 g/mol
• Exact Mass: 787.38
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2cc(F)c(O)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@@H](N)CCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1
• InChI: InChI=1S/C39H54FN5O11/c1-21-16-29(46)31(45(8)34(49)27(41)12-13-42-36(51)55-38(2,3)4)23-10-11-30(54-15-14-43-37(52)56-39(5,6)7)24(20-23)25-17-22(18-26(40)32(25)47)19-28(35(50)53-9)44-33(21)48/h10-11,17-18,20-21,27-28,31,47H,12-16,19,41H2,1-9H3,(H,42,51)(H,43,52)(H,44,48)/t21-,27+,28+,31+/m1/s1
• InChIKey: NHONJKWHNGMUPT-CMUQXYLSSA-N
• XLogP: 3.65
• TPSA: 224.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.88
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 159782797) is methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is COC(=O)[C@@H]1Cc2cc(F)c(O)c(c2)-c2cc(ccc2OCCNC(=O)OC(C)(C)C)[C@H](N(C)C(=O)[C@@H](N)CCNC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is NHONJKWHNGMUPT-CMUQXYLSSA-N. The full InChI is InChI=1S/C39H54FN5O11/c1-21-16-29(46)31(45(8)34(49)27(41)12-13-42-36(51)55-38(2,3)4)23-10-11-30(54-15-14-43-37(52)56-39(5,6)7)24(20-23)25-17-22(18-26(40)32(25)47)19-28(35(50)53-9)44-33(21)48/h10-11,17-18,20-21,27-28,31,47H,12-16,19,41H2,1-9H3,(H,42,51)(H,43,52)(H,44,48)/t21-,27+,28+,31+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 787.88 g/mol, XLogP of 3.65, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8S,11R,14S)-14-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]-4-fluoro-3-hydroxy-11-methyl-18-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 159782797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).