N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)

C42H71F12N5O19 — CID 45107680

About N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)

N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 45107680) has the molecular formula C42H71F12N5O19 and a molecular weight of 1178.02 g/mol. Its IUPAC name is N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 45107680
• Molecular Formula: C42H71F12N5O19
• Molecular Weight: 1178.02 g/mol
• Exact Mass: 1177.46
• IUPAC Name: N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OC3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)C(N)[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H67N5O11.4C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(40)39-18-22-25(41)24(38)27(43)33(48-22)49-31-19(36)16-20(37)32(30(31)46)50-34-29(45)28(44)26(42)21(17-35)47-34;4*3-2(4,5)1(6)7/h19-22,24-34,41-46H,2-18,35-38H2,1H3,(H,39,40);4*(H,6,7)/t19-,20+,21+,22+,24?,25+,26+,27+,28-,29+,30-,31+,32-,33+,34?;;;;/m0..../s1
• InChIKey: FZBGZAOKSOOPBZ-LLNQYAHOSA-N
• XLogP: 0.85
• TPSA: 440.68 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.02
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 45107680) is N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid) is CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OC3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)C(N)[C@@H]1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is FZBGZAOKSOOPBZ-LLNQYAHOSA-N. The full InChI is InChI=1S/C34H67N5O11.4C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(40)39-18-22-25(41)24(38)27(43)33(48-22)49-31-19(36)16-20(37)32(30(31)46)50-34-29(45)28(44)26(42)21(17-35)47-34;4*3-2(4,5)1(6)7/h19-22,24-34,41-46H,2-18,35-38H2,1H3,(H,39,40);4*(H,6,7)/t19-,20+,21+,22+,24?,25+,26+,27+,28-,29+,30-,31+,32-,33+,34?;;;;/m0..../s1.

What are the key properties of N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)?

N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1178.02 g/mol, XLogP of 0.85, 21 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 45107680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).