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

C30H51N5O14 — CID 72551373

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

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 72551373) has the molecular formula C30H51N5O14 and a molecular weight of 705.76 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 72551373
• Molecular Formula: C30H51N5O14
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.34
• IUPAC Name: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-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](OC3COC(c4ccccc4)OC3)[C@H](N)CO)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H51N5O14/c31-7-17-21(39)22(40)19(35)29(45-17)48-25-18(9-37)46-30(23(25)41)49-26-20(38)14(32)6-15(33)24(26)47-28(16(34)8-36)44-13-10-42-27(43-11-13)12-4-2-1-3-5-12/h1-5,13-30,36-41H,6-11,31-35H2/t13?,14-,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27?,28-,29-,30+/m1/s1
• InChIKey: IQYBYFSUEDWEDY-JFUYTRGUSA-N
• XLogP: -5.85
• TPSA: 325.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	-5.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol (CID 72551373) is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol.

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

The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-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](OC3COC(c4ccccc4)OC3)[C@H](N)CO)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

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

The InChIKey is IQYBYFSUEDWEDY-JFUYTRGUSA-N. The full InChI is InChI=1S/C30H51N5O14/c31-7-17-21(39)22(40)19(35)29(45-17)48-25-18(9-37)46-30(23(25)41)49-26-20(38)14(32)6-15(33)24(26)47-28(16(34)8-36)44-13-10-42-27(43-11-13)12-4-2-1-3-5-12/h1-5,13-30,36-41H,6-11,31-35H2/t13?,14-,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27?,28-,29-,30+/m1/s1.

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

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 705.76 g/mol, XLogP of -5.85, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(1R,2R)-2-amino-3-hydroxy-1-[(2-phenyl-1,3-dioxan-5-yl)oxy]propoxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 72551373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).