[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate

C26H28N4O12S — CID 54708846

About [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate (PubChem CID 54708846) has the molecular formula C26H28N4O12S and a molecular weight of 620.59 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate
• PubChem CID: 54708846
• Molecular Formula: C26H28N4O12S
• Molecular Weight: 620.59 g/mol
• Exact Mass: 620.14
• IUPAC Name: [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate
• SMILES: C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)COc4cnsn4)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC
• InChI: InChI=1S/C26H28N4O12S/c1-6-9-38-29-25(35)41-21-19(33)24(42-26(3,4)22(21)36-5)39-14-8-7-13-18(32)17(23(34)40-20(13)12(14)2)28-15(31)11-37-16-10-27-43-30-16/h1,7-8,10,19,21-22,24,32-33H,9,11H2,2-5H3,(H,28,31)(H,29,35)/t19-,21+,22-,24-/m1/s1
• InChIKey: FHZUXZZLLVJDPE-NQRVTCLYSA-N
• XLogP: 1.23
• TPSA: 210.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate?

The IUPAC name of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate (CID 54708846) is [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate.

What is the SMILES notation for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate?

The canonical SMILES for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate is C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)COc4cnsn4)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC.

What is the InChIKey of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate?

The InChIKey is FHZUXZZLLVJDPE-NQRVTCLYSA-N. The full InChI is InChI=1S/C26H28N4O12S/c1-6-9-38-29-25(35)41-21-19(33)24(42-26(3,4)22(21)36-5)39-14-8-7-13-18(32)17(23(34)40-20(13)12(14)2)28-15(31)11-37-16-10-27-43-30-16/h1,7-8,10,19,21-22,24,32-33H,9,11H2,2-5H3,(H,28,31)(H,29,35)/t19-,21+,22-,24-/m1/s1.

What are the key properties of [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate?

[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate has a molecular weight of 620.59 g/mol, XLogP of 1.23, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-2-oxo-3-[[2-(1,2,5-thiadiazol-3-yloxy)acetyl]amino]chromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] N-prop-2-ynoxycarbamate is sourced from PubChem (CID 54708846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).