(3S)-5-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-hydroxypentan-2-one

C26H50N4O13 — CID 161305036

About (3S)-5-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-hydroxypentan-2-one

(3S)-5-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-hydroxypentan-2-one (PubChem CID 161305036) has the molecular formula C26H50N4O13 and a molecular weight of 626.70 g/mol. Its IUPAC name is (3S)-5-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-hydroxypentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-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-hydroxypentan-2-one
• PubChem CID: 161305036
• Molecular Formula: C26H50N4O13
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.34
• IUPAC Name: (3S)-5-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-hydroxypentan-2-one
• SMILES: CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CCN)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/C26H50N4O13/c1-26(39)10-40-24(20(38)23(26)29-2)42-21-11(8-14(33)13(32)3-4-27)7-12(28)22(19(21)37)43-25-18(36)17(35)16(34)15(41-25)9-30-5-6-31/h11-13,15-25,29-32,34-39H,3-10,27-28H2,1-2H3/t11-,12-,13-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24+,25+,26-/m0/s1
• InChIKey: KFXUZEGCCMPZNI-JGYXUEDESA-N
• XLogP: -6.42
• TPSA: 291.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	-6.42
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)-5-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-hydroxypentan-2-one?

The IUPAC name of (3S)-5-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-hydroxypentan-2-one (CID 161305036) is (3S)-5-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-hydroxypentan-2-one.

What is the SMILES notation for (3S)-5-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-hydroxypentan-2-one?

The canonical SMILES for (3S)-5-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-hydroxypentan-2-one is CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](CC(=O)[C@@H](O)CCN)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)-5-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-hydroxypentan-2-one?

The InChIKey is KFXUZEGCCMPZNI-JGYXUEDESA-N. The full InChI is InChI=1S/C26H50N4O13/c1-26(39)10-40-24(20(38)23(26)29-2)42-21-11(8-14(33)13(32)3-4-27)7-12(28)22(19(21)37)43-25-18(36)17(35)16(34)15(41-25)9-30-5-6-31/h11-13,15-25,29-32,34-39H,3-10,27-28H2,1-2H3/t11-,12-,13-,15+,16+,17-,18+,19+,20+,21-,22?,23+,24+,25+,26-/m0/s1.

What are the key properties of (3S)-5-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-hydroxypentan-2-one?

(3S)-5-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-hydroxypentan-2-one has a molecular weight of 626.70 g/mol, XLogP of -6.42, 14 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-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-hydroxypentan-2-one is sourced from PubChem (CID 161305036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).