[2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate

C33H41NO10 — CID 159800333

About [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 159800333) has the molecular formula C33H41NO10 and a molecular weight of 611.69 g/mol. Its IUPAC name is [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate
• PubChem CID: 159800333
• Molecular Formula: C33H41NO10
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.27
• IUPAC Name: [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate
• SMILES: CCc1ccnc(C(=O)CC2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
• InChI: InChI=1S/C33H41NO10/c1-7-23-13-14-34-27(29(23)41-18-42-30(36)19(2)3)26(35)16-24-17-40-33(39)25(15-22-11-9-8-10-12-22)28(21(6)43-32(24)38)44-31(37)20(4)5/h8-14,19-21,24-25,28H,7,15-18H2,1-6H3/t21-,24?,25+,28-/m0/s1
• InChIKey: NJRYDQREFGJYHL-BYDDDOFTSA-N
• XLogP: 4.28
• TPSA: 144.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 159800333) is [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate is CCc1ccnc(C(=O)CC2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is NJRYDQREFGJYHL-BYDDDOFTSA-N. The full InChI is InChI=1S/C33H41NO10/c1-7-23-13-14-34-27(29(23)41-18-42-30(36)19(2)3)26(35)16-24-17-40-33(39)25(15-22-11-9-8-10-12-22)28(21(6)43-32(24)38)44-31(37)20(4)5/h8-14,19-21,24-25,28H,7,15-18H2,1-6H3/t21-,24?,25+,28-/m0/s1.

What are the key properties of [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 611.69 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 159800333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).