(4R,8R)-8,16,18-trihydroxy-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

C25H32N2O7 — CID 123824551

About (4R,8R)-8,16,18-trihydroxy-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,8R)-8,16,18-trihydroxy-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 123824551) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4R,8R)-8,16,18-trihydroxy-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,8R)-8,16,18-trihydroxy-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: 123824551
• Molecular Formula: C25H32N2O7
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.22
• IUPAC Name: (4R,8R)-8,16,18-trihydroxy-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](O)CC=CC(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C25H32N2O7/c1-17-7-5-9-20(28)10-6-8-19(26-33-16-23(31)27-11-3-2-4-12-27)13-18-14-21(29)15-22(30)24(18)25(32)34-17/h5-6,8-9,14-15,17,20,28-30H,2-4,7,10-13,16H2,1H3/t17-,20+/m1/s1
• InChIKey: GAVQNAHKWIVHGG-XLIONFOSSA-N
• XLogP: 2.84
• TPSA: 128.89 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	472.54
LogP ≤ 5	2.84
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,8R)-8,16,18-trihydroxy-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,8R)-8,16,18-trihydroxy-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 123824551) is (4R,8R)-8,16,18-trihydroxy-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,8R)-8,16,18-trihydroxy-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,8R)-8,16,18-trihydroxy-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](O)CC=CC(=NOCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c2C(=O)O1.

What is the InChIKey of (4R,8R)-8,16,18-trihydroxy-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 GAVQNAHKWIVHGG-XLIONFOSSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-17-7-5-9-20(28)10-6-8-19(26-33-16-23(31)27-11-3-2-4-12-27)13-18-14-21(29)15-22(30)24(18)25(32)34-17/h5-6,8-9,14-15,17,20,28-30H,2-4,7,10-13,16H2,1H3/t17-,20+/m1/s1.

What are the key properties of (4R,8R)-8,16,18-trihydroxy-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,8R)-8,16,18-trihydroxy-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 472.54 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8R)-8,16,18-trihydroxy-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 123824551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).