[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate

C23H42N2O16S3 — CID 70697374

About [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate (PubChem CID 70697374) has the molecular formula C23H42N2O16S3 and a molecular weight of 698.79 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
• PubChem CID: 70697374
• Molecular Formula: C23H42N2O16S3
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.17
• IUPAC Name: [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
• SMILES: CO[C@H]1O[C@H](CNC(=O)CN(C(C)=O)C2CCCCCCCCCCC2)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C23H42N2O16S3/c1-16(26)25(17-12-10-8-6-4-3-5-7-9-11-13-17)15-19(27)24-14-18-20(39-42(28,29)30)21(40-43(31,32)33)22(23(37-2)38-18)41-44(34,35)36/h17-18,20-23H,3-15H2,1-2H3,(H,24,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t18-,20-,21+,22+,23+/m1/s1
• InChIKey: CXQBZUYXWNVZMQ-HMWDHGCWSA-N
• XLogP: 0.56
• TPSA: 258.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate (CID 70697374) is [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate is CO[C@H]1O[C@H](CNC(=O)CN(C(C)=O)C2CCCCCCCCCCC2)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate?

The InChIKey is CXQBZUYXWNVZMQ-HMWDHGCWSA-N. The full InChI is InChI=1S/C23H42N2O16S3/c1-16(26)25(17-12-10-8-6-4-3-5-7-9-11-13-17)15-19(27)24-14-18-20(39-42(28,29)30)21(40-43(31,32)33)22(23(37-2)38-18)41-44(34,35)36/h17-18,20-23H,3-15H2,1-2H3,(H,24,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t18-,20-,21+,22+,23+/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate?

[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate has a molecular weight of 698.79 g/mol, XLogP of 0.56, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 70697374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).