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

C27H53N5O13 — CID 158471312

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

(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (PubChem CID 158471312) has the molecular formula C27H53N5O13 and a molecular weight of 655.74 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
• PubChem CID: 158471312
• Molecular Formula: C27H53N5O13
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.36
• IUPAC Name: (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
• SMILES: NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CCC(O)CO)C[C@@H]2N)O1
• InChI: InChI=1S/C27H53N5O13/c28-6-12-3-4-13(30)25(40-12)43-22-14(31)5-10(1-2-11(35)8-33)18(36)24(22)45-27-21(39)23(16(9-34)42-27)44-26-17(32)20(38)19(37)15(7-29)41-26/h10-27,33-39H,1-9,28-32H2/t10-,11?,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+/m1/s1
• InChIKey: LLYJZIAETIAQQN-XAGMAQHMSA-N
• XLogP: -6.41
• TPSA: 327.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	-6.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol?

The IUPAC name of (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (CID 158471312) is (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol.

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

The canonical SMILES for (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol is NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CCC(O)CO)C[C@@H]2N)O1.

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

The InChIKey is LLYJZIAETIAQQN-XAGMAQHMSA-N. The full InChI is InChI=1S/C27H53N5O13/c28-6-12-3-4-13(30)25(40-12)43-22-14(31)5-10(1-2-11(35)8-33)18(36)24(22)45-27-21(39)23(16(9-34)42-27)44-26-17(32)20(38)19(37)15(7-29)41-26/h10-27,33-39H,1-9,28-32H2/t10-,11?,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+/m1/s1.

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

(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 655.74 g/mol, XLogP of -6.41, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-5-(3,4-dihydroxybutyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 158471312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).