[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate

C32H44FNO7 — CID 58270561

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate (PubChem CID 58270561) has the molecular formula C32H44FNO7 and a molecular weight of 573.70 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
• PubChem CID: 58270561
• Molecular Formula: C32H44FNO7
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
• SMILES: CO[C@H]1C[C@H](C)CC2=C(CCCF)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
• InChI: InChI=1S/C32H44FNO7/c1-18-14-25-24(12-9-13-33)27(36)17-26(30(25)38)34-32(39)20(3)11-8-10-19(2)31(41-23(6)35)22(5)16-21(4)29(37)28(15-18)40-7/h8,10-11,16-19,21,28-29,31,37H,9,12-15H2,1-7H3,(H,34,39)/b10-8-,20-11+,22-16+/t18-,19+,21+,28+,29-,31-/m1/s1
• InChIKey: SSSHBAXESMAODK-FRJDPYNYSA-N
• XLogP: 4.64
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate (CID 58270561) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate is CO[C@H]1C[C@H](C)CC2=C(CCCF)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

The InChIKey is SSSHBAXESMAODK-FRJDPYNYSA-N. The full InChI is InChI=1S/C32H44FNO7/c1-18-14-25-24(12-9-13-33)27(36)17-26(30(25)38)34-32(39)20(3)11-8-10-19(2)31(41-23(6)35)22(5)16-21(4)29(37)28(15-18)40-7/h8,10-11,16-19,21,28-29,31,37H,9,12-15H2,1-7H3,(H,34,39)/b10-8-,20-11+,22-16+/t18-,19+,21+,28+,29-,31-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate has a molecular weight of 573.70 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-(3-fluoropropyl)-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate is sourced from PubChem (CID 58270561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).