(2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid

C34H69N5O11 — CID 23651589

About (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid

(2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid (PubChem CID 23651589) has the molecular formula C34H69N5O11 and a molecular weight of 723.95 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid
• PubChem CID: 23651589
• Molecular Formula: C34H69N5O11
• Molecular Weight: 723.95 g/mol
• Exact Mass: 723.50
• IUPAC Name: (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
• InChI: InChI=1S/C18H37N5O9.C16H32O2/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-18,24-28H,1-4,19-23H2;2-15H2,1H3,(H,17,18)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16?,17+,18+;/m0./s1
• InChIKey: QGYQJMDNIJGOCW-GIYUFZOLSA-N
• XLogP: -0.74
• TPSA: 305.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.95
LogP ≤ 5	-0.74
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 (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid?

The IUPAC name of (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid (CID 23651589) is (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid.

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

The canonical SMILES for (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.NC[C@H]1O[C@H](O[C@H]2[C@H](O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O.

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

The InChIKey is QGYQJMDNIJGOCW-GIYUFZOLSA-N. The full InChI is InChI=1S/C18H37N5O9.C16H32O2/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h5-18,24-28H,1-4,19-23H2;2-15H2,1H3,(H,17,18)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16?,17+,18+;/m0./s1.

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

(2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid has a molecular weight of 723.95 g/mol, XLogP of -0.74, 20 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid is sourced from PubChem (CID 23651589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).