N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride

C24H46Cl3N4O12-3 — CID 159474929

About N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride

N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride (PubChem CID 159474929) has the molecular formula C24H46Cl3N4O12-3 and a molecular weight of 689.01 g/mol. Its IUPAC name is N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride.

Molecular Properties

• Compound Name: N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride
• PubChem CID: 159474929
• Molecular Formula: C24H46Cl3N4O12-3
• Molecular Weight: 689.01 g/mol
• Exact Mass: 687.22
• IUPAC Name: N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride
• SMILES: CCCCCC(=O)NCC1O[C@H](OC2C(N)CC(N)[C@@H](OC3O[C@H](CO)C(O)[C@@H](N)[C@H]3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C24H46N4O12.3ClH/c1-2-3-4-5-13(30)28-7-11-16(32)18(34)19(35)24(37-11)40-22-10(26)6-9(25)21(20(22)36)39-23-17(33)14(27)15(31)12(8-29)38-23;;;/h9-12,14-24,29,31-36H,2-8,25-27H2,1H3,(H,28,30);3*1H/p-3/t9?,10?,11?,12-,14-,15?,16-,17-,18+,19?,20-,21-,22?,23?,24-;;;/m1.../s1
• InChIKey: IHPBVRBXWYSVCL-VMNCIFGJSA-K
• XLogP: -14.54
• TPSA: 285.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.01
LogP ≤ 5	-14.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride?

The IUPAC name of N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride (CID 159474929) is N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride.

What is the SMILES notation for N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride?

The canonical SMILES for N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride is CCCCCC(=O)NCC1O[C@H](OC2C(N)CC(N)[C@@H](OC3O[C@H](CO)C(O)[C@@H](N)[C@H]3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.[Cl-].[Cl-].[Cl-].

What is the InChIKey of N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride?

The InChIKey is IHPBVRBXWYSVCL-VMNCIFGJSA-K. The full InChI is InChI=1S/C24H46N4O12.3ClH/c1-2-3-4-5-13(30)28-7-11-16(32)18(34)19(35)24(37-11)40-22-10(26)6-9(25)21(20(22)36)39-23-17(33)14(27)15(31)12(8-29)38-23;;;/h9-12,14-24,29,31-36H,2-8,25-27H2,1H3,(H,28,30);3*1H/p-3/t9?,10?,11?,12-,14-,15?,16-,17-,18+,19?,20-,21-,22?,23?,24-;;;/m1.../s1.

What are the key properties of N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride?

N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride has a molecular weight of 689.01 g/mol, XLogP of -14.54, 11 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride is sourced from PubChem (CID 159474929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).