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

C32H45NO8 — CID 58484034

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

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate (PubChem CID 58484034) has the molecular formula C32H45NO8 and a molecular weight of 571.71 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate
• PubChem CID: 58484034
• Molecular Formula: C32H45NO8
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.31
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate
• SMILES: CO[C@H]1C[C@H](C)Cc2c(O)c(cc(O)c2CC(C)=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)[C@H]1O
• InChI: InChI=1S/C32H45NO8/c1-17-12-25-24(15-22(6)34)27(36)16-26(30(25)38)33-32(39)19(3)11-9-10-18(2)31(41-23(7)35)21(5)14-20(4)29(37)28(13-17)40-8/h9-11,14,16-18,20,28-29,31,36-38H,12-13,15H2,1-8H3,(H,33,39)/b10-9-,19-11+,21-14+/t17-,18+,20+,28+,29-,31-/m1/s1
• InChIKey: ZJQKWZIIGJXKOB-WUYYAAOBSA-N
• XLogP: 4.78
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate (CID 58484034) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate.

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

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate is CO[C@H]1C[C@H](C)Cc2c(O)c(cc(O)c2CC(C)=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)[C@H]1O.

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

The InChIKey is ZJQKWZIIGJXKOB-WUYYAAOBSA-N. The full InChI is InChI=1S/C32H45NO8/c1-17-12-25-24(15-22(6)34)27(36)16-26(30(25)38)33-32(39)19(3)11-9-10-18(2)31(41-23(7)35)21(5)14-20(4)29(37)28(13-17)40-8/h9-11,14,16-18,20,28-29,31,36-38H,12-13,15H2,1-8H3,(H,33,39)/b10-9-,19-11+,21-14+/t17-,18+,20+,28+,29-,31-/m1/s1.

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

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate has a molecular weight of 571.71 g/mol, XLogP of 4.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-19-(2-oxopropyl)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] acetate is sourced from PubChem (CID 58484034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).