(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one

C32H41NO7S — CID 52941951

About (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one

(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one (PubChem CID 52941951) has the molecular formula C32H41NO7S and a molecular weight of 583.75 g/mol. Its IUPAC name is (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one
• PubChem CID: 52941951
• Molecular Formula: C32H41NO7S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.26
• IUPAC Name: (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one
• SMILES: COc1ccc(CC(=O)N2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O3)O2)cc1
• InChI: InChI=1S/C32H41NO7S/c1-22-9-7-5-6-8-10-23(2)17-30(35)39-27-19-26(14-11-22)40-32(20-27,38-4)28-21-41-31(36)33(28)29(34)18-24-12-15-25(37-3)16-13-24/h5-7,9,12-13,15-17,22,26-28H,8,10-11,14,18-21H2,1-4H3/b6-5+,9-7-,23-17-/t22-,26-,27-,28+,32-/m1/s1
• InChIKey: WTOHMRRHQNPYPG-JXPJKHTDSA-N
• XLogP: 6.00
• TPSA: 91.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one?

The IUPAC name of (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one (CID 52941951) is (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one.

What is the SMILES notation for (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one?

The canonical SMILES for (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one is COc1ccc(CC(=O)N2C(=O)SC[C@H]2[C@@]2(OC)C[C@H]3C[C@@H](CC[C@H](C)/C=C\C=C\CC/C(C)=C\C(=O)O3)O2)cc1.

What is the InChIKey of (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one?

The InChIKey is WTOHMRRHQNPYPG-JXPJKHTDSA-N. The full InChI is InChI=1S/C32H41NO7S/c1-22-9-7-5-6-8-10-23(2)17-30(35)39-27-19-26(14-11-22)40-32(20-27,38-4)28-21-41-31(36)33(28)29(34)18-24-12-15-25(37-3)16-13-24/h5-7,9,12-13,15-17,22,26-28H,8,10-11,14,18-21H2,1-4H3/b6-5+,9-7-,23-17-/t22-,26-,27-,28+,32-/m1/s1.

What are the key properties of (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one?

(4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one has a molecular weight of 583.75 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(1R,4Z,8E,10Z,12S,15R,17R)-17-methoxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[2-(4-methoxyphenyl)acetyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 52941951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).