(2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol

C29H57N7O13S — CID 159059826

About (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (PubChem CID 159059826) has the molecular formula C29H57N7O13S and a molecular weight of 743.88 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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
• PubChem CID: 159059826
• Molecular Formula: C29H57N7O13S
• Molecular Weight: 743.88 g/mol
• Exact Mass: 743.37
• IUPAC Name: (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
• SMILES: NCCCNCC1=CC[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](CS(=O)(=O)CCN)C[C@@H]2N)O1
• InChI: InChI=1S/C29H57N7O13S/c30-4-1-6-36-10-14-2-3-15(33)27(44-14)47-24-16(34)8-13(12-50(42,43)7-5-31)20(38)26(24)49-29-23(41)25(18(11-37)46-29)48-28-19(35)22(40)21(39)17(9-32)45-28/h2,13,15-29,36-41H,1,3-12,30-35H2/t13-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-/m0/s1
• InChIKey: JZDZVCGBNZOYGI-LEYGKDPVSA-N
• XLogP: -7.07
• TPSA: 358.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.88
LogP ≤ 5	-7.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol (CID 159059826) is (2S,3S,4R,5R,6R)-5-amino-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3-amino-2-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol is NCCCNCC1=CC[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](CS(=O)(=O)CCN)C[C@@H]2N)O1.

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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol?

The InChIKey is JZDZVCGBNZOYGI-LEYGKDPVSA-N. The full InChI is InChI=1S/C29H57N7O13S/c30-4-1-6-36-10-14-2-3-15(33)27(44-14)47-24-16(34)8-13(12-50(42,43)7-5-31)20(38)26(24)49-29-23(41)25(18(11-37)46-29)48-28-19(35)22(40)21(39)17(9-32)45-28/h2,13,15-29,36-41H,1,3-12,30-35H2/t13-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29-/m0/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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol has a molecular weight of 743.88 g/mol, XLogP of -7.07, 17 rotatable bonds, 12 hydrogen bond donors, and 20 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-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-5-(2-aminoethylsulfonylmethyl)-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol is sourced from PubChem (CID 159059826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).