(3S)-4-amino-1-[(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]-3-hydroxybutan-2-one

C25H48N4O13 — CID 157079862

About (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one

(3S)-4-amino-1-[(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]-3-hydroxybutan-2-one (PubChem CID 157079862) has the molecular formula C25H48N4O13 and a molecular weight of 612.67 g/mol. Its IUPAC name is (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one.

Molecular Properties

• Compound Name: (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one
• PubChem CID: 157079862
• Molecular Formula: C25H48N4O13
• Molecular Weight: 612.67 g/mol
• Exact Mass: 612.32
• IUPAC Name: (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CN)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/C25H48N4O13/c1-25(38)9-39-23(19(37)22(25)28-2)41-20-10(6-12(31)13(32)7-26)5-11(27)21(18(20)36)42-24-17(35)16(34)15(33)14(40-24)8-29-3-4-30/h10-11,13-24,28-30,32-38H,3-9,26-27H2,1-2H3/t10-,11-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23+,24+,25-/m0/s1
• InChIKey: YZFIWNAICREWGO-NHSYYMTQSA-N
• XLogP: -6.81
• TPSA: 291.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.67
LogP ≤ 5	-6.81
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 (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one?

The IUPAC name of (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one (CID 157079862) is (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one.

What is the SMILES notation for (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one?

The canonical SMILES for (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CN)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 (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one?

The InChIKey is YZFIWNAICREWGO-NHSYYMTQSA-N. The full InChI is InChI=1S/C25H48N4O13/c1-25(38)9-39-23(19(37)22(25)28-2)41-20-10(6-12(31)13(32)7-26)5-11(27)21(18(20)36)42-24-17(35)16(34)15(33)14(40-24)8-29-3-4-30/h10-11,13-24,28-30,32-38H,3-9,26-27H2,1-2H3/t10-,11-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23+,24+,25-/m0/s1.

What are the key properties of (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one?

(3S)-4-amino-1-[(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]-3-hydroxybutan-2-one has a molecular weight of 612.67 g/mol, XLogP of -6.81, 13 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-amino-1-[(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]-3-hydroxybutan-2-one is sourced from PubChem (CID 157079862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).