tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)

C159H294N12O75 — CID 162256494

About tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)

tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide) (PubChem CID 162256494) has the molecular formula C159H294N12O75 and a molecular weight of 3574.11 g/mol. Its IUPAC name is tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide).

Molecular Properties

• Compound Name: tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)
• PubChem CID: 162256494
• Molecular Formula: C159H294N12O75
• Molecular Weight: 3574.11 g/mol
• Exact Mass: 3571.96
• IUPAC Name: tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)
• SMILES: CCNC(=O)CCCCC(=O)N(CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=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)C1O.CCNC(=O)CCCCC(=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.CCNC(=O)CCCCC(=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/3C28H52N2O12.3C25H46N2O13/c3*1-4-29-19(31)11-5-6-12-20(32)30(13-7-9-15-39-27-25(37)23(35)21(33)17(2)41-27)14-8-10-16-40-28-26(38)24(36)22(34)18(3)42-28;3*1-3-26-16(29)7-4-5-8-17(30)27(10-12-38-24-22(35)20(33)18(31)14(2)39-24)9-6-11-37-25-23(36)21(34)19(32)15(13-28)40-25/h3*17-18,21-28,33-38H,4-16H2,1-3H3,(H,29,31);3*14-15,18-25,28,31-36H,3-13H2,1-2H3,(H,26,29)/t3*17-,18-,21+,22+,23+,24+,25-,26-,27+,28+;14-,15+,18+,19+,20+,21-,22?,23-,24+,25-;2*14-,15+,18+,19+,20+,21-,22-,23-,24+,25-/m000000/s1
• InChIKey: ZYQWKBIRMFFGTE-SWSZSAPWSA-N
• XLogP: -14.03
• TPSA: 1306.95 Ų
• H-Bond Donors: 45
• H-Bond Acceptors: 75
• Rotatable Bonds: 102
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3574.11
LogP ≤ 5	-14.03
H-Bond Donors ≤ 5	45
H-Bond Acceptors ≤ 10	75

Frequently Asked Questions

What is the IUPAC name of tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)?

The IUPAC name of tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide) (CID 162256494) is tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide).

What is the SMILES notation for tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)?

The canonical SMILES for tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide) is CCNC(=O)CCCCC(=O)N(CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=O)N(CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCC(=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)C1O.CCNC(=O)CCCCC(=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.CCNC(=O)CCCCC(=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 tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)?

The InChIKey is ZYQWKBIRMFFGTE-SWSZSAPWSA-N. The full InChI is InChI=1S/3C28H52N2O12.3C25H46N2O13/c3*1-4-29-19(31)11-5-6-12-20(32)30(13-7-9-15-39-27-25(37)23(35)21(33)17(2)41-27)14-8-10-16-40-28-26(38)24(36)22(34)18(3)42-28;3*1-3-26-16(29)7-4-5-8-17(30)27(10-12-38-24-22(35)20(33)18(31)14(2)39-24)9-6-11-37-25-23(36)21(34)19(32)15(13-28)40-25/h3*17-18,21-28,33-38H,4-16H2,1-3H3,(H,29,31);3*14-15,18-25,28,31-36H,3-13H2,1-2H3,(H,26,29)/t3*17-,18-,21+,22+,23+,24+,25-,26-,27+,28+;14-,15+,18+,19+,20+,21-,22?,23-,24+,25-;2*14-,15+,18+,19+,20+,21-,22-,23-,24+,25-/m000000/s1.

What are the key properties of tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide)?

tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide) has a molecular weight of 3574.11 g/mol, XLogP of -14.03, 102 rotatable bonds, 45 hydrogen bond donors, and 75 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N-ethyl-N',N'-bis[4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybutyl]hexanediamide);tris(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]hexanediamide) is sourced from PubChem (CID 162256494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).