[(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate

C25H43N3O7P2 — CID 59968711

About [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate

[(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate (PubChem CID 59968711) has the molecular formula C25H43N3O7P2 and a molecular weight of 559.58 g/mol. Its IUPAC name is [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate.

Molecular Properties

• Compound Name: [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate
• PubChem CID: 59968711
• Molecular Formula: C25H43N3O7P2
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.26
• IUPAC Name: [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate
• SMILES: C/C=C(\C)C1CC(N=[N+]=[N-])C(OC(C)=O)CCCC(C)C(OP)[C@@H](C)C(=O)C(C)(C)C(OP)CC(=O)O1
• InChI: InChI=1S/C25H43N3O7P2/c1-8-14(2)20-12-18(27-28-26)19(32-17(5)29)11-9-10-15(3)23(35-37)16(4)24(31)25(6,7)21(34-36)13-22(30)33-20/h8,15-16,18-21,23H,9-13,36-37H2,1-7H3/b14-8+/t15?,16-,18?,19?,20?,21?,23?/m1/s1
• InChIKey: PZEAAJKSJVDZPJ-PSDOENOBSA-N
• XLogP: 5.66
• TPSA: 136.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate?

The IUPAC name of [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate (CID 59968711) is [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate.

What is the SMILES notation for [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate?

The canonical SMILES for [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate is C/C=C(\C)C1CC(N=[N+]=[N-])C(OC(C)=O)CCCC(C)C(OP)[C@@H](C)C(=O)C(C)(C)C(OP)CC(=O)O1.

What is the InChIKey of [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate?

The InChIKey is PZEAAJKSJVDZPJ-PSDOENOBSA-N. The full InChI is InChI=1S/C25H43N3O7P2/c1-8-14(2)20-12-18(27-28-26)19(32-17(5)29)11-9-10-15(3)23(35-37)16(4)24(31)25(6,7)21(34-36)13-22(30)33-20/h8,15-16,18-21,23H,9-13,36-37H2,1-7H3/b14-8+/t15?,16-,18?,19?,20?,21?,23?/m1/s1.

What are the key properties of [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate?

[(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate has a molecular weight of 559.58 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(11R)-4-azido-2-[(E)-but-2-en-2-yl]-9,11,13,13-tetramethyl-12,16-dioxo-10,14-bis(phosphanyloxy)-oxacyclohexadec-5-yl] acetate is sourced from PubChem (CID 59968711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).