[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

C62H76N6O29 — CID 160734002

About [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (PubChem CID 160734002) has the molecular formula C62H76N6O29 and a molecular weight of 1369.30 g/mol. Its IUPAC name is [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Molecular Properties

• Compound Name: [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• PubChem CID: 160734002
• Molecular Formula: C62H76N6O29
• Molecular Weight: 1369.30 g/mol
• Exact Mass: 1368.47
• IUPAC Name: [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
• SMILES: CO[C@@H]1[C@H](OC(N)=O)[C@H](O)C(Oc2ccc3c(O)c(NC(C)=O)c(=O)oc3c2)OC1(C)C.CO[C@@H]1[C@H](OC(N)=O)[C@H](O)C(Oc2ccc3c(O)c(NC(C)=O)c(=O)oc3c2C)OC1(C)C.CO[C@@H]1[C@H](OC(N)=O)[C@H](O)C(Oc2ccc3cc(NC(C)=O)c(=O)oc3c2C)OC1(C)C
• InChI: InChI=1S/C21H26N2O10.C21H26N2O9.C20H24N2O10/c1-8-11(7-6-10-13(25)12(23-9(2)24)18(27)31-15(8)10)30-19-14(26)16(32-20(22)28)17(29-5)21(3,4)33-19;1-9-13(7-6-11-8-12(23-10(2)24)18(26)30-15(9)11)29-19-14(25)16(31-20(22)27)17(28-5)21(3,4)32-19;1-8(23)22-12-13(24)10-6-5-9(7-11(10)30-17(12)26)29-18-14(25)15(31-19(21)27)16(28-4)20(2,3)32-18/h6-7,14,16-17,19,25-26H,1-5H3,(H2,22,28)(H,23,24);6-8,14,16-17,19,25H,1-5H3,(H2,22,27)(H,23,24);5-7,14-16,18,24-25H,1-4H3,(H2,21,27)(H,22,23)/t2*14-,16+,17+,19?;14-,15+,16+,18?/m000/s1
• InChIKey: RUSCPJYDVXDTMQ-AUTMCDDRSA-N
• XLogP: 3.34
• TPSA: 519.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.30
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The IUPAC name of [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate (CID 160734002) is [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

What is the SMILES notation for [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The canonical SMILES for [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is CO[C@@H]1[C@H](OC(N)=O)[C@H](O)C(Oc2ccc3c(O)c(NC(C)=O)c(=O)oc3c2)OC1(C)C.CO[C@@H]1[C@H](OC(N)=O)[C@H](O)C(Oc2ccc3c(O)c(NC(C)=O)c(=O)oc3c2C)OC1(C)C.CO[C@@H]1[C@H](OC(N)=O)[C@H](O)C(Oc2ccc3cc(NC(C)=O)c(=O)oc3c2C)OC1(C)C.

What is the InChIKey of [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

The InChIKey is RUSCPJYDVXDTMQ-AUTMCDDRSA-N. The full InChI is InChI=1S/C21H26N2O10.C21H26N2O9.C20H24N2O10/c1-8-11(7-6-10-13(25)12(23-9(2)24)18(27)31-15(8)10)30-19-14(26)16(32-20(22)28)17(29-5)21(3,4)33-19;1-9-13(7-6-11-8-12(23-10(2)24)18(26)30-15(9)11)29-19-14(25)16(31-20(22)27)17(28-5)21(3,4)32-19;1-8(23)22-12-13(24)10-6-5-9(7-11(10)30-17(12)26)29-18-14(25)15(31-19(21)27)16(28-4)20(2,3)32-18/h6-7,14,16-17,19,25-26H,1-5H3,(H2,22,28)(H,23,24);6-8,14,16-17,19,25H,1-5H3,(H2,22,27)(H,23,24);5-7,14-16,18,24-25H,1-4H3,(H2,21,27)(H,22,23)/t2*14-,16+,17+,19?;14-,15+,16+,18?/m000/s1.

What are the key properties of [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate?

[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate has a molecular weight of 1369.30 g/mol, XLogP of 3.34, 15 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-6-(3-acetamido-4-hydroxy-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-4-hydroxy-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate is sourced from PubChem (CID 160734002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).