3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide

C23H31ClN2O12 — CID 70164700

About 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide

3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide (PubChem CID 70164700) has the molecular formula C23H31ClN2O12 and a molecular weight of 562.96 g/mol. Its IUPAC name is 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide
• PubChem CID: 70164700
• Molecular Formula: C23H31ClN2O12
• Molecular Weight: 562.96 g/mol
• Exact Mass: 562.16
• IUPAC Name: 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide
• SMILES: N#CCCCOc1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1Cl
• InChI: InChI=1S/C23H31ClN2O12/c24-11-7-10(3-4-12(11)35-6-2-1-5-25)21(34)26-22-18(32)17(31)20(14(9-28)36-22)38-23-19(33)16(30)15(29)13(8-27)37-23/h3-4,7,13-20,22-23,27-33H,1-2,6,8-9H2,(H,26,34)/t13-,14-,15-,16+,17-,18-,19-,20-,22-,23+/m1/s1
• InChIKey: RVLCJRGXIMUQDC-MDGAGLITSA-N
• XLogP: -2.62
• TPSA: 231.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.96
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	8
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 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide?

The IUPAC name of 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide (CID 70164700) is 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide.

What is the SMILES notation for 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide?

The canonical SMILES for 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide is N#CCCCOc1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1Cl.

What is the InChIKey of 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide?

The InChIKey is RVLCJRGXIMUQDC-MDGAGLITSA-N. The full InChI is InChI=1S/C23H31ClN2O12/c24-11-7-10(3-4-12(11)35-6-2-1-5-25)21(34)26-22-18(32)17(31)20(14(9-28)36-22)38-23-19(33)16(30)15(29)13(8-27)37-23/h3-4,7,13-20,22-23,27-33H,1-2,6,8-9H2,(H,26,34)/t13-,14-,15-,16+,17-,18-,19-,20-,22-,23+/m1/s1.

What are the key properties of 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide?

3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide has a molecular weight of 562.96 g/mol, XLogP of -2.62, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-(3-cyanopropoxy)-N-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]benzamide is sourced from PubChem (CID 70164700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).