(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

C23H45NO16 — CID 167299431

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (PubChem CID 167299431) has the molecular formula C23H45NO16 and a molecular weight of 591.60 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
• PubChem CID: 167299431
• Molecular Formula: C23H45NO16
• Molecular Weight: 591.60 g/mol
• Exact Mass: 591.27
• IUPAC Name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide
• SMILES: O=CCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C23H45NO16/c25-3-1-4-37-6-8-39-10-11-40-9-7-38-5-2-24(12-15(28)18(31)19(32)16(29)13-26)23(36)22(35)21(34)20(33)17(30)14-27/h3,15-22,26-35H,1-2,4-14H2/t15-,16+,17+,18+,19+,20+,21-,22+/m0/s1
• InChIKey: UUDRLWLMORKOCE-QFSSDPKNSA-N
• XLogP: -6.66
• TPSA: 276.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.60
LogP ≤ 5	-6.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?

The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide (CID 167299431) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide.

What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?

The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is O=CCCOCCOCCOCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?

The InChIKey is UUDRLWLMORKOCE-QFSSDPKNSA-N. The full InChI is InChI=1S/C23H45NO16/c25-3-1-4-37-6-8-39-10-11-40-9-7-38-5-2-24(12-15(28)18(31)19(32)16(29)13-26)23(36)22(35)21(34)20(33)17(30)14-27/h3,15-22,26-35H,1-2,4-14H2/t15-,16+,17+,18+,19+,20+,21-,22+/m0/s1.

What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide?

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide has a molecular weight of 591.60 g/mol, XLogP of -6.66, 26 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]hexanamide is sourced from PubChem (CID 167299431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).