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

C25H33N3O6 — CID 123511251

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

(4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 123511251) has the molecular formula C25H33N3O6 and a molecular weight of 471.55 g/mol. Its IUPAC name is (4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 123511251
• Molecular Formula: C25H33N3O6
• Molecular Weight: 471.55 g/mol
• Exact Mass: 471.24
• IUPAC Name: (4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: C[C@@H]1CC=C[C@@H](N)CC=CC(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C25H33N3O6/c1-17-7-5-8-19(26)9-6-10-20(27-33-16-23(31)28-11-3-2-4-12-28)13-18-14-21(29)15-22(30)24(18)25(32)34-17/h5-6,8,10,14-15,17,19,29-30H,2-4,7,9,11-13,16,26H2,1H3/t17-,19-/m1/s1
• InChIKey: AJQGQJUYMDMBDP-IEBWSBKVSA-N
• XLogP: 2.80
• TPSA: 134.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 123511251) is (4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

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

The canonical SMILES for (4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C[C@@H]1CC=C[C@@H](N)CC=CC(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.

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

The InChIKey is AJQGQJUYMDMBDP-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H33N3O6/c1-17-7-5-8-19(26)9-6-10-20(27-33-16-23(31)28-11-3-2-4-12-28)13-18-14-21(29)15-22(30)24(18)25(32)34-17/h5-6,8,10,14-15,17,19,29-30H,2-4,7,9,11-13,16,26H2,1H3/t17-,19-/m1/s1.

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

(4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 471.55 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S)-8-amino-16,18-dihydroxy-4-methyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 123511251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).