[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

C29H38N2O9 — CID 121460507

About [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 121460507) has the molecular formula C29H38N2O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• PubChem CID: 121460507
• Molecular Formula: C29H38N2O9
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.26
• IUPAC Name: [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• SMILES: CCCO[C@H]1CCCC[C@H](NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1
• InChI: InChI=1S/C29H38N2O9/c1-5-17-36-24-14-10-9-13-22(29(34)39-19(2)26(24)40-21-11-7-6-8-12-21)31-28(33)25-27(38-18-37-20(3)32)23(35-4)15-16-30-25/h6-8,11-12,15-16,19,22,24,26H,5,9-10,13-14,17-18H2,1-4H3,(H,31,33)/t19-,22-,24-,26-/m0/s1
• InChIKey: OUMGEKNBALMYMJ-MJAGHPIESA-N
• XLogP: 3.84
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 121460507) is [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is CCCO[C@H]1CCCC[C@H](NC(=O)c2nccc(OC)c2OCOC(C)=O)C(=O)O[C@@H](C)[C@@H]1Oc1ccccc1.

What is the InChIKey of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The InChIKey is OUMGEKNBALMYMJ-MJAGHPIESA-N. The full InChI is InChI=1S/C29H38N2O9/c1-5-17-36-24-14-10-9-13-22(29(34)39-19(2)26(24)40-21-11-7-6-8-12-21)31-28(33)25-27(38-18-37-20(3)32)23(35-4)15-16-30-25/h6-8,11-12,15-16,19,22,24,26H,5,9-10,13-14,17-18H2,1-4H3,(H,31,33)/t19-,22-,24-,26-/m0/s1.

What are the key properties of [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 558.63 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 121460507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).