N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide

C17H29NO11 — CID 67795689

About N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide

N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide (PubChem CID 67795689) has the molecular formula C17H29NO11 and a molecular weight of 423.42 g/mol. Its IUPAC name is N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide
• PubChem CID: 67795689
• Molecular Formula: C17H29NO11
• Molecular Weight: 423.42 g/mol
• Exact Mass: 423.17
• IUPAC Name: N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C17H29NO11/c1-3-9(20)18-4-5-26-17-15(13(24)11(22)8(6-19)28-17)29-16-14(25)12(23)10(21)7(2)27-16/h3,7-8,10-17,19,21-25H,1,4-6H2,2H3,(H,18,20)/t7-,8+,10+,11-,12+,13-,14-,15+,16-,17+/m0/s1
• InChIKey: NSPMKZDOZWDVEE-ZXNPBBCFSA-N
• XLogP: -4.04
• TPSA: 187.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	423.42
LogP ≤ 5	-4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide?

The IUPAC name of N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide (CID 67795689) is N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide?

The canonical SMILES for N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide is C=CC(=O)NCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide?

The InChIKey is NSPMKZDOZWDVEE-ZXNPBBCFSA-N. The full InChI is InChI=1S/C17H29NO11/c1-3-9(20)18-4-5-26-17-15(13(24)11(22)8(6-19)28-17)29-16-14(25)12(23)10(21)7(2)27-16/h3,7-8,10-17,19,21-25H,1,4-6H2,2H3,(H,18,20)/t7-,8+,10+,11-,12+,13-,14-,15+,16-,17+/m0/s1.

What are the key properties of N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide?

N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide has a molecular weight of 423.42 g/mol, XLogP of -4.04, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyethyl]prop-2-enamide is sourced from PubChem (CID 67795689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).