ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate

C19H33NO13 — CID 130360083

About ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate

ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate (PubChem CID 130360083) has the molecular formula C19H33NO13 and a molecular weight of 483.47 g/mol. Its IUPAC name is ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
• PubChem CID: 130360083
• Molecular Formula: C19H33NO13
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.20
• IUPAC Name: ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
• SMILES: CCOC(=O)C1OC(OC)[C@@H](O)[C@@H](O)[C@@H]1OCCOC1OC(C(=O)NC)[C@@H](OC)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C19H33NO13/c1-5-29-17(26)15-13(9(22)10(23)18(28-4)33-15)30-6-7-31-19-11(24)8(21)12(27-3)14(32-19)16(25)20-2/h8-15,18-19,21-24H,5-7H2,1-4H3,(H,20,25)/t8-,9-,10+,11+,12+,13+,14?,15?,18?,19?/m1/s1
• InChIKey: PEIFULNVSKYMKQ-ALUZFULRSA-N
• XLogP: -3.75
• TPSA: 191.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

The IUPAC name of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate (CID 130360083) is ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate.

What is the SMILES notation for ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

The canonical SMILES for ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate is CCOC(=O)C1OC(OC)[C@@H](O)[C@@H](O)[C@@H]1OCCOC1OC(C(=O)NC)[C@@H](OC)[C@H](O)[C@@H]1O.

What is the InChIKey of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

The InChIKey is PEIFULNVSKYMKQ-ALUZFULRSA-N. The full InChI is InChI=1S/C19H33NO13/c1-5-29-17(26)15-13(9(22)10(23)18(28-4)33-15)30-6-7-31-19-11(24)8(21)12(27-3)14(32-19)16(25)20-2/h8-15,18-19,21-24H,5-7H2,1-4H3,(H,20,25)/t8-,9-,10+,11+,12+,13+,14?,15?,18?,19?/m1/s1.

What are the key properties of ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate?

ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate has a molecular weight of 483.47 g/mol, XLogP of -3.75, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 130360083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).