(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate

C28H39NO9 — CID 59097433

About (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate

(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate (PubChem CID 59097433) has the molecular formula C28H39NO9 and a molecular weight of 533.62 g/mol. Its IUPAC name is (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate.

Molecular Properties

• Compound Name: (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate
• PubChem CID: 59097433
• Molecular Formula: C28H39NO9
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.26
• IUPAC Name: (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate
• SMILES: COOCCC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4
• InChI: InChI=1S/C28H39NO9/c1-26(2,31)8-9-28(32,10-13-37-34-4)25(30)38-24-22(33-3)16-27-7-5-11-29(27)12-6-18-14-20-21(36-17-35-20)15-19(18)23(24)27/h14-16,23-24,31-32H,5-13,17H2,1-4H3
• InChIKey: LCYNEFBYMGKFAL-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate?

The IUPAC name of (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate (CID 59097433) is (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate.

What is the SMILES notation for (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate?

The canonical SMILES for (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate is COOCCC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4.

What is the InChIKey of (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate?

The InChIKey is LCYNEFBYMGKFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO9/c1-26(2,31)8-9-28(32,10-13-37-34-4)25(30)38-24-22(33-3)16-27-7-5-11-29(27)12-6-18-14-20-21(36-17-35-20)15-19(18)23(24)27/h14-16,23-24,31-32H,5-13,17H2,1-4H3.

What are the key properties of (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate?

(4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate has a molecular weight of 533.62 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl) 2,5-dihydroxy-5-methyl-2-(2-methylperoxyethyl)hexanoate is sourced from PubChem (CID 59097433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).