(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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol

C32H60N6O13 — CID 58520823

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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (PubChem CID 58520823) has the molecular formula C32H60N6O13 and a molecular weight of 736.86 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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
• PubChem CID: 58520823
• Molecular Formula: C32H60N6O13
• Molecular Weight: 736.86 g/mol
• Exact Mass: 736.42
• 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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
• 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(CO)CO)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4CC(N)C4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C32H60N6O13/c33-7-20-24(43)25(44)22(37)31(47-20)50-28-21(12-41)48-32(26(28)45)51-29-23(42)15(3-14(10-39)11-40)6-19(36)27(29)49-30-18(35)2-1-17(46-30)9-38-8-13-4-16(34)5-13/h1-2,13-32,38-45H,3-12,33-37H2/t13?,15-,16?,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32+/m1/s1
• InChIKey: RNXJJXJYWWBSMK-WONBPUAESA-N
• XLogP: -6.41
• TPSA: 339.12 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.86
LogP ≤ 5	-6.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (CID 58520823) 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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol 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(CO)CO)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4CC(N)C4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol?

The InChIKey is RNXJJXJYWWBSMK-WONBPUAESA-N. The full InChI is InChI=1S/C32H60N6O13/c33-7-20-24(43)25(44)22(37)31(47-20)50-28-21(12-41)48-32(26(28)45)51-29-23(42)15(3-14(10-39)11-40)6-19(36)27(29)49-30-18(35)2-1-17(46-30)9-38-8-13-4-16(34)5-13/h1-2,13-32,38-45H,3-12,33-37H2/t13?,15-,16?,17+,18-,19+,20+,21-,22-,23+,24-,25-,26-,27-,28-,29-,30-,31-,32+/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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 736.86 g/mol, XLogP of -6.41, 16 rotatable bonds, 13 hydrogen bond donors, and 19 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-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-6-hydroxy-5-[3-hydroxy-2-(hydroxymethyl)propyl]cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 58520823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).