[4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid

C41H55N2O10P — CID 157143713

About [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid

[4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid (PubChem CID 157143713) has the molecular formula C41H55N2O10P and a molecular weight of 766.87 g/mol. Its IUPAC name is [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid
• PubChem CID: 157143713
• Molecular Formula: C41H55N2O10P
• Molecular Weight: 766.87 g/mol
• Exact Mass: 766.36
• IUPAC Name: [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid
• SMILES: CC(=O)O[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)CC2=C(CCCCC(=O)Nc3ccc(OP(C)(=O)O)cc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H]1C)C2=O
• InChI: InChI=1S/C41H55N2O10P/c1-24-20-27(4)38(47)28(5)22-29(6)40(52-30(7)44)25(2)12-11-13-26(3)41(49)43-35-23-36(45)33(34(21-24)39(35)48)14-9-10-15-37(46)42-31-16-18-32(19-17-31)53-54(8,50)51/h11-13,16-19,22-25,27-28,38,40,47H,9-10,14-15,20-21H2,1-8H3,(H,42,46)(H,43,49)(H,50,51)/b12-11-,26-13+,29-22+/t24-,25-,27-,28-,38-,40+/m0/s1
• InChIKey: KHLOASOFZDYEKZ-BFAKPVBQSA-N
• XLogP: 6.91
• TPSA: 185.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.87
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid?

The IUPAC name of [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid (CID 157143713) is [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid.

What is the SMILES notation for [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid?

The canonical SMILES for [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid is CC(=O)O[C@H]1/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)CC2=C(CCCCC(=O)Nc3ccc(OP(C)(=O)O)cc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@@H]1C)C2=O.

What is the InChIKey of [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid?

The InChIKey is KHLOASOFZDYEKZ-BFAKPVBQSA-N. The full InChI is InChI=1S/C41H55N2O10P/c1-24-20-27(4)38(47)28(5)22-29(6)40(52-30(7)44)25(2)12-11-13-26(3)41(49)43-35-23-36(45)33(34(21-24)39(35)48)14-9-10-15-37(46)42-31-16-18-32(19-17-31)53-54(8,50)51/h11-13,16-19,22-25,27-28,38,40,47H,9-10,14-15,20-21H2,1-8H3,(H,42,46)(H,43,49)(H,50,51)/b12-11-,26-13+,29-22+/t24-,25-,27-,28-,38-,40+/m0/s1.

What are the key properties of [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid?

[4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid has a molecular weight of 766.87 g/mol, XLogP of 6.91, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-9-acetyloxy-13-hydroxy-4,8,10,12,14,16-hexamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]pentanoylamino]phenoxy]-methylphosphinic acid is sourced from PubChem (CID 157143713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).