N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide

C27H50N2O13 — CID 118013627

About N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide

N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide (PubChem CID 118013627) has the molecular formula C27H50N2O13 and a molecular weight of 610.70 g/mol. Its IUPAC name is N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide
• PubChem CID: 118013627
• Molecular Formula: C27H50N2O13
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.33
• IUPAC Name: N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide
• SMILES: CCNC(=O)CCCCCCC(=O)N(CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H50N2O13/c1-3-28-18(31)9-6-4-5-7-10-19(32)29(12-14-40-26-24(37)22(35)20(33)16(2)41-26)11-8-13-39-27-25(38)23(36)21(34)17(15-30)42-27/h16-17,20-27,30,33-38H,3-15H2,1-2H3,(H,28,31)/t16-,17+,20+,21+,22+,23-,24-,25-,26+,27-/m0/s1
• InChIKey: NNWNJFINPJPZDH-WCIALOAFSA-N
• XLogP: -2.66
• TPSA: 227.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.70
LogP ≤ 5	-2.66
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 N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide?

The IUPAC name of N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide (CID 118013627) is N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide.

What is the SMILES notation for N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide?

The canonical SMILES for N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide is CCNC(=O)CCCCCCC(=O)N(CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide?

The InChIKey is NNWNJFINPJPZDH-WCIALOAFSA-N. The full InChI is InChI=1S/C27H50N2O13/c1-3-28-18(31)9-6-4-5-7-10-19(32)29(12-14-40-26-24(37)22(35)20(33)16(2)41-26)11-8-13-39-27-25(38)23(36)21(34)17(15-30)42-27/h16-17,20-27,30,33-38H,3-15H2,1-2H3,(H,28,31)/t16-,17+,20+,21+,22+,23-,24-,25-,26+,27-/m0/s1.

What are the key properties of N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide?

N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide has a molecular weight of 610.70 g/mol, XLogP of -2.66, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-N'-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]octanediamide is sourced from PubChem (CID 118013627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).