(2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

C32H55N5O14 — CID 25122687

About (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol

(2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 25122687) has the molecular formula C32H55N5O14 and a molecular weight of 733.81 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 25122687
• Molecular Formula: C32H55N5O14
• Molecular Weight: 733.81 g/mol
• Exact Mass: 733.37
• IUPAC Name: (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: NC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](OCCCc4ccccc4)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H55N5O14/c33-10-16-22(41)23(42)19(36)30(46-16)50-28-18(12-39)48-32(25(28)44)51-29-21(40)14(34)9-15(35)26(29)49-31-20(37)24(43)27(17(11-38)47-31)45-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-32,38-44H,4,7-12,33-37H2/t14-,15+,16+,17+,18+,19-,20+,21+,22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1
• InChIKey: PUSSYVVLBRANEA-GSQIHXPXSA-N
• XLogP: -6.20
• TPSA: 336.32 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.81
LogP ≤ 5	-6.20
H-Bond Donors ≤ 5	12
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 (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 25122687) is (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is NC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N)C[C@@H](N)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](OCCCc4ccccc4)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@@H](N)[C@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is PUSSYVVLBRANEA-GSQIHXPXSA-N. The full InChI is InChI=1S/C32H55N5O14/c33-10-16-22(41)23(42)19(36)30(46-16)50-28-18(12-39)48-32(25(28)44)51-29-21(40)14(34)9-15(35)26(29)49-31-20(37)24(43)27(17(11-38)47-31)45-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,14-32,38-44H,4,7-12,33-37H2/t14-,15+,16+,17+,18+,19-,20+,21+,22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-/m0/s1.

What are the key properties of (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

(2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 733.81 g/mol, XLogP of -6.20, 14 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6S)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1S,2S,3R,5S,6R)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-(3-phenylpropoxy)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 25122687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).