methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate

C28H36N2O9 — CID 91407949

About methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate

methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate (PubChem CID 91407949) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate
• PubChem CID: 91407949
• Molecular Formula: C28H36N2O9
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.24
• IUPAC Name: methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate
• SMILES: COC(=O)CO[C@@H]1C=CC[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=NOCC(=O)N2CCCCC2)C=CC1
• InChI: InChI=1S/C28H36N2O9/c1-19-8-6-10-23(37-18-26(34)36-2)11-7-9-21(29-38-17-25(33)30-12-4-3-5-13-30)14-20-15-22(31)16-24(32)27(20)28(35)39-19/h6-7,9-10,15-16,19,23,31-32H,3-5,8,11-14,17-18H2,1-2H3/t19-,23-/m1/s1
• InChIKey: UWCLNYJCSPNNSI-AUSIDOKSSA-N
• XLogP: 3.04
• TPSA: 144.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate?

The IUPAC name of methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate (CID 91407949) is methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate is COC(=O)CO[C@@H]1C=CC[C@@H](C)OC(=O)c2c(O)cc(O)cc2CC(=NOCC(=O)N2CCCCC2)C=CC1.

What is the InChIKey of methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate?

The InChIKey is UWCLNYJCSPNNSI-AUSIDOKSSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-19-8-6-10-23(37-18-26(34)36-2)11-7-9-21(29-38-17-25(33)30-12-4-3-5-13-30)14-20-15-22(31)16-24(32)27(20)28(35)39-19/h6-7,9-10,15-16,19,23,31-32H,3-5,8,11-14,17-18H2,1-2H3/t19-,23-/m1/s1.

What are the key properties of methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate?

methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate has a molecular weight of 544.60 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4R,8S)-16,18-dihydroxy-4-methyl-2-oxo-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-8-yl]oxy]acetate is sourced from PubChem (CID 91407949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).