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

C30H39NO6S — CID 123278236

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

(4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 123278236) has the molecular formula C30H39NO6S and a molecular weight of 541.71 g/mol. Its IUPAC name is (4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
• PubChem CID: 123278236
• Molecular Formula: C30H39NO6S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.25
• IUPAC Name: (4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
• SMILES: COc1ccc(CN2C(=O)SC[C@@H]2[C@@]2(OC)CC3C[C@@H](CCCC=CC=CCCC(C)=CC(=O)O3)O2)cc1
• InChI: InChI=1S/C30H39NO6S/c1-22-11-9-7-5-4-6-8-10-12-25-18-26(36-28(32)17-22)19-30(35-3,37-25)27-21-38-29(33)31(27)20-23-13-15-24(34-2)16-14-23/h4-7,13-17,25-27H,8-12,18-21H2,1-3H3/t25-,26?,27-,30-/m1/s1
• InChIKey: ASWQGBKYUDRAMW-BMQDPSMYSA-N
• XLogP: 6.19
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 123278236) is (4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

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

The canonical SMILES for (4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SC[C@@H]2[C@@]2(OC)CC3C[C@@H](CCCC=CC=CCCC(C)=CC(=O)O3)O2)cc1.

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

The InChIKey is ASWQGBKYUDRAMW-BMQDPSMYSA-N. The full InChI is InChI=1S/C30H39NO6S/c1-22-11-9-7-5-4-6-8-10-12-25-18-26(36-28(32)17-22)19-30(35-3,37-25)27-21-38-29(33)31(27)20-23-13-15-24(34-2)16-14-23/h4-7,13-17,25-27H,8-12,18-21H2,1-3H3/t25-,26?,27-,30-/m1/s1.

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

(4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 541.71 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(15R,17R)-17-methoxy-5-methyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 123278236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).