methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C23H38N2O14 — CID 129200878

About methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 129200878) has the molecular formula C23H38N2O14 and a molecular weight of 566.56 g/mol. Its IUPAC name is methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 129200878
• Molecular Formula: C23H38N2O14
• Molecular Weight: 566.56 g/mol
• Exact Mass: 566.23
• IUPAC Name: methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: C=CCO[C@H]1OC(CO[C@]2(C(=O)OC)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)[C@H](O)C(O)C1NC(C)=O
• InChI: InChI=1S/C23H38N2O14/c1-5-6-36-21-16(25-11(3)28)19(33)18(32)14(38-21)9-37-23(22(34)35-4)7-12(29)15(24-10(2)27)20(39-23)17(31)13(30)8-26/h5,12-21,26,29-33H,1,6-9H2,2-4H3,(H,24,27)(H,25,28)/t12-,13-,14?,15-,16?,17-,18+,19?,20?,21+,23-/m1/s1
• InChIKey: RYFZJALSHNCRMW-DHBSLNACSA-N
• XLogP: -4.61
• TPSA: 242.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.56
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 129200878) is methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is C=CCO[C@H]1OC(CO[C@]2(C(=O)OC)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)[C@H](O)C(O)C1NC(C)=O.

What is the InChIKey of methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The InChIKey is RYFZJALSHNCRMW-DHBSLNACSA-N. The full InChI is InChI=1S/C23H38N2O14/c1-5-6-36-21-16(25-11(3)28)19(33)18(32)14(38-21)9-37-23(22(34)35-4)7-12(29)15(24-10(2)27)20(39-23)17(31)13(30)8-26/h5,12-21,26,29-33H,1,6-9H2,2-4H3,(H,24,27)(H,25,28)/t12-,13-,14?,15-,16?,17-,18+,19?,20?,21+,23-/m1/s1.

What are the key properties of methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 566.56 g/mol, XLogP of -4.61, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 129200878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).