(1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one

About (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one

(1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one (PubChem CID 67441488) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one.

Molecular Properties

Compound Name	(1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one
PubChem CID	67441488
Molecular Formula	C28H38N2O5S
Molecular Weight	514.69 g/mol
Exact Mass	514.25
IUPAC Name	(1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one
SMILES	COc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H]3C[C@@H](CCCC=CCCC(C)=CC(=O)N3)O2)cc1
InChI	InChI=1S/C28H38N2O5S/c1-20-9-7-5-4-6-8-10-24-16-22(29-26(31)15-20)17-28(34-3,35-24)25-19-36-27(32)30(25)18-21-11-13-23(33-2)14-12-21/h4-5,11-15,22,24-25H,6-10,16-19H2,1-3H3,(H,29,31)/t22-,24-,25?,28-/m1/s1
InChIKey	FPHIOJTXTHTLSE-NLSYWBONSA-N
XLogP	5.21
TPSA	77.10 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one?

The IUPAC name of (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one (CID 67441488) is (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one.

What is the SMILES notation for (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one?

The canonical SMILES for (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one is COc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H]3C[C@@H](CCCC=CCCC(C)=CC(=O)N3)O2)cc1.

What is the InChIKey of (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one?

The InChIKey is FPHIOJTXTHTLSE-NLSYWBONSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-20-9-7-5-4-6-8-10-24-16-22(29-26(31)15-20)17-28(34-3,35-24)25-19-36-27(32)30(25)18-21-11-13-23(33-2)14-12-21/h4-5,11-15,22,24-25H,6-10,16-19H2,1-3H3,(H,29,31)/t22-,24-,25?,28-/m1/s1.

What are the key properties of (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one?

(1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one has a molecular weight of 514.69 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,13R,15R)-15-methoxy-15-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-5-methyl-14-oxa-2-azabicyclo[11.3.1]heptadeca-4,8-dien-3-one is sourced from PubChem (CID 67441488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).