6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide

C54H96N6O27 — CID 122633670

About 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide

6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide (PubChem CID 122633670) has the molecular formula C54H96N6O27 and a molecular weight of 1261.38 g/mol. Its IUPAC name is 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide
• PubChem CID: 122633670
• Molecular Formula: C54H96N6O27
• Molecular Weight: 1261.38 g/mol
• Exact Mass: 1260.63
• IUPAC Name: 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide
• SMILES: CC(=O)CCCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C54H96N6O27/c1-29(63)13-7-3-4-10-16-55-36(66)23-60(24-37(67)56-17-11-5-8-14-34(64)58-19-21-80-51-46(76)43(73)39(69)30(2)83-51)25-38(68)57-18-12-6-9-15-35(65)59-20-22-81-53-49(79)50(87-54-48(78)45(75)41(71)32(27-62)85-54)42(72)33(86-53)28-82-52-47(77)44(74)40(70)31(26-61)84-52/h30-33,39-54,61-62,69-79H,3-28H2,1-2H3,(H,55,66)(H,56,67)(H,57,68)(H,58,64)(H,59,65)/t30-,31+,32+,33+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50?,51+,52-,53-,54+/m0/s1
• InChIKey: WOZVRUSKBDBVKZ-TURSUIELSA-N
• XLogP: -8.16
• TPSA: 502.64 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.38
LogP ≤ 5	-8.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide?

The IUPAC name of 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide (CID 122633670) is 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide.

What is the SMILES notation for 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide?

The canonical SMILES for 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide is CC(=O)CCCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NCCCCCC(=O)NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide?

The InChIKey is WOZVRUSKBDBVKZ-TURSUIELSA-N. The full InChI is InChI=1S/C54H96N6O27/c1-29(63)13-7-3-4-10-16-55-36(66)23-60(24-37(67)56-17-11-5-8-14-34(64)58-19-21-80-51-46(76)43(73)39(69)30(2)83-51)25-38(68)57-18-12-6-9-15-35(65)59-20-22-81-53-49(79)50(87-54-48(78)45(75)41(71)32(27-62)85-54)42(72)33(86-53)28-82-52-47(77)44(74)40(70)31(26-61)84-52/h30-33,39-54,61-62,69-79H,3-28H2,1-2H3,(H,55,66)(H,56,67)(H,57,68)(H,58,64)(H,59,65)/t30-,31+,32+,33+,39+,40+,41+,42+,43+,44-,45-,46-,47-,48-,49-,50?,51+,52-,53-,54+/m0/s1.

What are the key properties of 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide?

6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide has a molecular weight of 1261.38 g/mol, XLogP of -8.16, 40 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[2-[[6-[2-[(2S,3S,5R,6R)-3,5-dihydroxy-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]-6-oxohexyl]amino]-2-oxoethyl]-[2-oxo-2-(7-oxooctylamino)ethyl]amino]acetyl]amino]-N-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]hexanamide is sourced from PubChem (CID 122633670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).