2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

C31H58N6O17 — CID 162044200

About 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (PubChem CID 162044200) has the molecular formula C31H58N6O17 and a molecular weight of 786.83 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• PubChem CID: 162044200
• Molecular Formula: C31H58N6O17
• Molecular Weight: 786.83 g/mol
• Exact Mass: 786.39
• IUPAC Name: 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• 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](CC(=O)C4(O)CC4N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC(O)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/C31H58N6O17/c32-4-12-20(43)22(45)17(35)28(49-12)53-26-14(8-39)51-30(24(26)47)54-27-19(42)9(2-16(41)31(48)3-15(31)34)1-11(33)25(27)52-29-18(36)23(46)21(44)13(50-29)6-37-5-10(40)7-38/h9-15,17-30,37-40,42-48H,1-8,32-36H2/t9-,10?,11-,12-,13+,14+,15?,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31?/m0/s1
• InChIKey: BUBMLAGNYHKKEA-ROXGXXSFSA-N
• XLogP: -10.20
• TPSA: 416.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.83
LogP ≤ 5	-10.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (CID 162044200) is 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

What is the SMILES notation for 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The canonical SMILES for 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone 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](CC(=O)C4(O)CC4N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC(O)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 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The InChIKey is BUBMLAGNYHKKEA-ROXGXXSFSA-N. The full InChI is InChI=1S/C31H58N6O17/c32-4-12-20(43)22(45)17(35)28(49-12)53-26-14(8-39)51-30(24(26)47)54-27-19(42)9(2-16(41)31(48)3-15(31)34)1-11(33)25(27)52-29-18(36)23(46)21(44)13(50-29)6-37-5-10(40)7-38/h9-15,17-30,37-40,42-48H,1-8,32-36H2/t9-,10?,11-,12-,13+,14+,15?,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31?/m0/s1.

What are the key properties of 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone has a molecular weight of 786.83 g/mol, XLogP of -10.20, 16 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-3-amino-6-[(2,3-dihydroxypropylamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone is sourced from PubChem (CID 162044200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).