2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

C26H48N4O13 — CID 160660961

About 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone

2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (PubChem CID 160660961) has the molecular formula C26H48N4O13 and a molecular weight of 624.68 g/mol. Its IUPAC name is 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• PubChem CID: 160660961
• Molecular Formula: C26H48N4O13
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.32
• IUPAC Name: 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)C3(O)CC3N)C[C@H](N)C(O[C@H]3O[C@H](CNCCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O
• InChI: InChI=1S/C26H48N4O13/c1-25(38)9-40-23(19(37)22(25)29-2)42-20-10(6-14(32)26(39)7-13(26)28)5-11(27)21(18(20)36)43-24-17(35)16(34)15(33)12(41-24)8-30-3-4-31/h10-13,15-24,29-31,33-39H,3-9,27-28H2,1-2H3/t10-,11-,12+,13?,15+,16-,17+,18+,19+,20-,21?,22+,23+,24+,25-,26?/m0/s1
• InChIKey: FNBFUUBPKCOYIK-ZQZJBJTHSA-N
• XLogP: -6.67
• TPSA: 291.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	-6.67
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The IUPAC name of 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone (CID 160660961) is 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone.

What is the SMILES notation for 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The canonical SMILES for 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)C3(O)CC3N)C[C@H](N)C(O[C@H]3O[C@H](CNCCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O.

What is the InChIKey of 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

The InChIKey is FNBFUUBPKCOYIK-ZQZJBJTHSA-N. The full InChI is InChI=1S/C26H48N4O13/c1-25(38)9-40-23(19(37)22(25)29-2)42-20-10(6-14(32)26(39)7-13(26)28)5-11(27)21(18(20)36)43-24-17(35)16(34)15(33)12(41-24)8-30-3-4-31/h10-13,15-24,29-31,33-39H,3-9,27-28H2,1-2H3/t10-,11-,12+,13?,15+,16-,17+,18+,19+,20-,21?,22+,23+,24+,25-,26?/m0/s1.

What are the key properties of 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone?

2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone has a molecular weight of 624.68 g/mol, XLogP of -6.67, 12 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,5S)-5-amino-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxycyclohexyl]-1-(2-amino-1-hydroxycyclopropyl)ethanone is sourced from PubChem (CID 160660961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).