bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane

C160H297N19O75 — CID 158001993

About bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane

bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane (PubChem CID 158001993) has the molecular formula C160H297N19O75 and a molecular weight of 3687.19 g/mol. Its IUPAC name is bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane.

Molecular Properties

• Compound Name: bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane
• PubChem CID: 158001993
• Molecular Formula: C160H297N19O75
• Molecular Weight: 3687.19 g/mol
• Exact Mass: 3685.00
• IUPAC Name: bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane
• SMILES: C.C.C.C.CCNC(=O)CCCCCCC(=O)CN(CC(=O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCCC(=O)CN(CC(=O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/2C33H58N2O15.3C30H55N5O15.4CH4/c2*1-3-34-25(40)13-7-5-4-6-10-21(37)16-35(17-22(38)11-8-14-47-32-30(45)28(43)26(41)20(2)49-32)18-23(39)12-9-15-48-33-31(46)29(44)27(42)24(19-36)50-33;3*1-3-31-19(37)7-5-4-6-8-32-20(38)13-35(14-21(39)33-9-11-47-29-27(45)25(43)23(41)17(2)49-29)15-22(40)34-10-12-48-30-28(46)26(44)24(42)18(16-36)50-30;;;;/h2*20,24,26-33,36,41-46H,3-19H2,1-2H3,(H,34,40);3*17-18,23-30,36,41-46H,3-16H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40);4*1H4/t2*20-,24+,26+,27+,28+,29-,30-,31-,32+,33-;3*17-,18+,23+,24+,25+,26-,27-,28-,29+,30-;;;;/m00000..../s1
• InChIKey: FDVOPYSUXZBLFY-FRNLDDROSA-N
• XLogP: -20.09
• TPSA: 1418.67 Ų
• H-Bond Donors: 49
• H-Bond Acceptors: 80
• Rotatable Bonds: 116
• Heavy Atoms: 254
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3687.19
LogP ≤ 5	-20.09
H-Bond Donors ≤ 5	49
H-Bond Acceptors ≤ 10	80

Frequently Asked Questions

What is the IUPAC name of bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane?

The IUPAC name of bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane (CID 158001993) is bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane.

What is the SMILES notation for bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane?

The canonical SMILES for bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane is C.C.C.C.CCNC(=O)CCCCCCC(=O)CN(CC(=O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCCC(=O)CN(CC(=O)CCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)CCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.CCNC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane?

The InChIKey is FDVOPYSUXZBLFY-FRNLDDROSA-N. The full InChI is InChI=1S/2C33H58N2O15.3C30H55N5O15.4CH4/c2*1-3-34-25(40)13-7-5-4-6-10-21(37)16-35(17-22(38)11-8-14-47-32-30(45)28(43)26(41)20(2)49-32)18-23(39)12-9-15-48-33-31(46)29(44)27(42)24(19-36)50-33;3*1-3-31-19(37)7-5-4-6-8-32-20(38)13-35(14-21(39)33-9-11-47-29-27(45)25(43)23(41)17(2)49-29)15-22(40)34-10-12-48-30-28(46)26(44)24(42)18(16-36)50-30;;;;/h2*20,24,26-33,36,41-46H,3-19H2,1-2H3,(H,34,40);3*17-18,23-30,36,41-46H,3-16H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)(H,34,40);4*1H4/t2*20-,24+,26+,27+,28+,29-,30-,31-,32+,33-;3*17-,18+,23+,24+,25+,26-,27-,28-,29+,30-;;;;/m00000..../s1.

What are the key properties of bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane?

bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane has a molecular weight of 3687.19 g/mol, XLogP of -20.09, 116 rotatable bonds, 49 hydrogen bond donors, and 80 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-ethyl-8-oxo-9-[[2-oxo-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]nonanamide);tris(N-ethyl-6-[[2-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexanamide);methane is sourced from PubChem (CID 158001993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).