(3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one

C29H54N6O13 — CID 58520773

About (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one

(3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one (PubChem CID 58520773) has the molecular formula C29H54N6O13 and a molecular weight of 694.78 g/mol. Its IUPAC name is (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one.

Molecular Properties

• Compound Name: (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one
• PubChem CID: 58520773
• Molecular Formula: C29H54N6O13
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.37
• IUPAC Name: (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one
• SMILES: CNC[C@@H]1C=C[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CC(=O)[C@@H](O)CCN)C[C@@H]2N)O1
• InChI: InChI=1S/C29H54N6O13/c1-35-9-12-2-3-13(32)27(43-12)46-24-14(33)6-11(7-16(38)15(37)4-5-30)20(39)26(24)48-29-23(42)25(18(10-36)45-29)47-28-19(34)22(41)21(40)17(8-31)44-28/h2-3,11-15,17-29,35-37,39-42H,4-10,30-34H2,1H3/t11-,12-,13+,14-,15-,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-/m0/s1
• InChIKey: ONEFROVVWBDGTC-HDZZUTRTSA-N
• XLogP: -6.84
• TPSA: 335.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	-6.84
H-Bond Donors ≤ 5	12
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 (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The IUPAC name of (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one (CID 58520773) is (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one.

What is the SMILES notation for (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The canonical SMILES for (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one is CNC[C@@H]1C=C[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](CC(=O)[C@@H](O)CCN)C[C@@H]2N)O1.

What is the InChIKey of (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one?

The InChIKey is ONEFROVVWBDGTC-HDZZUTRTSA-N. The full InChI is InChI=1S/C29H54N6O13/c1-35-9-12-2-3-13(32)27(43-12)46-24-14(33)6-11(7-16(38)15(37)4-5-30)20(39)26(24)48-29-23(42)25(18(10-36)45-29)47-28-19(34)22(41)21(40)17(8-31)44-28/h2-3,11-15,17-29,35-37,39-42H,4-10,30-34H2,1H3/t11-,12-,13+,14-,15-,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-/m0/s1.

What are the key properties of (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one?

(3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one has a molecular weight of 694.78 g/mol, XLogP of -6.84, 15 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-amino-1-[(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,6S)-3-amino-6-(methylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxypentan-2-one is sourced from PubChem (CID 58520773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).