(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)

C34H50F15N5O19 — CID 155524631

About (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 155524631) has the molecular formula C34H50F15N5O19 and a molecular weight of 1117.76 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155524631
• Molecular Formula: C34H50F15N5O19
• Molecular Weight: 1117.76 g/mol
• Exact Mass: 1117.29
• IUPAC Name: (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: C#CCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N.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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H45N5O9.5C2HF3O2/c1-2-3-4-5-6-34-22-20(37-23-13(28)8-14(31)15(9-25)35-23)11(26)7-12(27)21(22)38-24-19(33)17(29)18(32)16(10-30)36-24;5*3-2(4,5)1(6)7/h1,11-24,30-33H,3-10,25-29H2;5*(H,6,7)/t11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-,22-,23+,24+;;;;;/m0...../s1
• InChIKey: ZJYHNOVLCCEANS-BYTQHYDTSA-N
• XLogP: -1.30
• TPSA: 443.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.76
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid) (CID 155524631) is (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid) is C#CCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N.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.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZJYHNOVLCCEANS-BYTQHYDTSA-N. The full InChI is InChI=1S/C24H45N5O9.5C2HF3O2/c1-2-3-4-5-6-34-22-20(37-23-13(28)8-14(31)15(9-25)35-23)11(26)7-12(27)21(22)38-24-19(33)17(29)18(32)16(10-30)36-24;5*3-2(4,5)1(6)7/h1,11-24,30-33H,3-10,25-29H2;5*(H,6,7)/t11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-,22-,23+,24+;;;;;/m0...../s1.

What are the key properties of (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid)?

(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1117.76 g/mol, XLogP of -1.30, 11 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hex-5-ynoxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155524631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).