N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide

N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide (PubChem CID 122519982) has the molecular formula C49H88N6O25 and a molecular weight of 1161.26 g/mol. Its IUPAC name is N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide.

Molecular Properties

Compound Name	N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide
PubChem CID	122519982
Molecular Formula	C49H88N6O25
Molecular Weight	1161.26 g/mol
Exact Mass	1160.58
IUPAC Name	N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide
SMILES	CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)[C@@H](C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChI	InChI=1S/C49H88N6O25/c1-4-50-30(58)11-7-5-9-13-51-32(60)19-55(20-33(61)52-14-10-6-8-12-31(59)53-15-17-73-46-41(69)38(66)35(63)26(3)76-46)21-34(62)54-16-18-74-48-44(72)45(80-49-43(71)40(68)37(65)28(23-57)78-49)25(2)29(79-48)24-75-47-42(70)39(67)36(64)27(22-56)77-47/h25-29,35-49,56-57,63-72H,4-24H2,1-3H3,(H,50,58)(H,51,60)(H,52,61)(H,53,59)(H,54,62)/t25-,26+,27-,28-,29-,35-,36-,37-,38-,39+,40+,41+,42?,43+,44+,45+,46-,47+,48+,49-/m1/s1
InChIKey	UIQRSPKVVUAMCD-HCPXLWQLSA-N
XLogP	-8.41
TPSA	465.34 Å²
H-Bond Donors	17
H-Bond Acceptors	26
Rotatable Bonds	34
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.26
LogP ≤ 5	-8.41
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Analyze N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide?

The IUPAC name of N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide (CID 122519982) is N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide.

What is the SMILES notation for N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide?

The canonical SMILES for N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide is CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)[C@@H](C)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide?

The InChIKey is UIQRSPKVVUAMCD-HCPXLWQLSA-N. The full InChI is InChI=1S/C49H88N6O25/c1-4-50-30(58)11-7-5-9-13-51-32(60)19-55(20-33(61)52-14-10-6-8-12-31(59)53-15-17-73-46-41(69)38(66)35(63)26(3)76-46)21-34(62)54-16-18-74-48-44(72)45(80-49-43(71)40(68)37(65)28(23-57)78-49)25(2)29(79-48)24-75-47-42(70)39(67)36(64)27(22-56)77-47/h25-29,35-49,56-57,63-72H,4-24H2,1-3H3,(H,50,58)(H,51,60)(H,52,61)(H,53,59)(H,54,62)/t25-,26+,27-,28-,29-,35-,36-,37-,38-,39+,40+,41+,42?,43+,44+,45+,46-,47+,48+,49-/m1/s1.

What are the key properties of N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide?

Where does this data come from?

All data for N-ethyl-6-[[2-[[2-[2-[(2S,3S,4S,5R,6S)-3-hydroxy-5-methyl-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanamide is sourced from PubChem (CID 122519982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).