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

C31H55N7O14 — CID 5327074

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

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol (PubChem CID 5327074) has the molecular formula C31H55N7O14 and a molecular weight of 749.82 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol
• PubChem CID: 5327074
• Molecular Formula: C31H55N7O14
• Molecular Weight: 749.82 g/mol
• Exact Mass: 749.38
• IUPAC Name: (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3cccnc3)[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](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C31H55N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h1-3,8,13-31,38-45H,4-7,9-11,32-36H2/t13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1
• InChIKey: ODDJCOXYKWRHHS-GOSBMTRPSA-N
• XLogP: -7.65
• TPSA: 361.24 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.82
LogP ≤ 5	-7.65
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol (CID 5327074) is (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol.

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

The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol is NC[C@@H]1O[C@H](O[C@H]2[C@@H](OCCNCc3cccnc3)[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](O)[C@H](O)[C@H]3N)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,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol?

The InChIKey is ODDJCOXYKWRHHS-GOSBMTRPSA-N. The full InChI is InChI=1S/C31H55N7O14/c32-7-15-21(42)23(44)18(35)29(47-15)51-26-17(11-40)49-31(28(26)46-5-4-38-9-12-2-1-3-37-8-12)52-27-20(41)13(33)6-14(34)25(27)50-30-19(36)24(45)22(43)16(10-39)48-30/h1-3,8,13-31,38-45H,4-7,9-11,32-36H2/t13-,14+,15+,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+/m1/s1.

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

(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol has a molecular weight of 749.82 g/mol, XLogP of -7.65, 15 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3R,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-2-(hydroxymethyl)-4-[2-(pyridin-3-ylmethylamino)ethoxy]oxolan-3-yl]oxyoxane-3,4-diol is sourced from PubChem (CID 5327074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).