(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C26H52N4O10S — CID 78320144

About (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 78320144) has the molecular formula C26H52N4O10S and a molecular weight of 612.79 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
• PubChem CID: 78320144
• Molecular Formula: C26H52N4O10S
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.34
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
• SMILES: CCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O
• InChI: InChI=1S/C26H52N4O10S/c1-2-3-4-5-6-7-8-41-11-15-17(31)16(30)19(33)25(38-15)39-23-12(28)9-13(29)24(22(23)36)40-26-21(35)20(34)18(32)14(10-27)37-26/h12-26,31-36H,2-11,27-30H2,1H3/t12-,13+,14-,15-,16+,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-/m1/s1
• InChIKey: TXFBPGIXTUONLR-OBHSWUIPSA-N
• XLogP: -3.19
• TPSA: 262.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

The IUPAC name of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 78320144) is (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is CCCCCCCCSC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1O.

What is the InChIKey of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

The InChIKey is TXFBPGIXTUONLR-OBHSWUIPSA-N. The full InChI is InChI=1S/C26H52N4O10S/c1-2-3-4-5-6-7-8-41-11-15-17(31)16(30)19(33)25(38-15)39-23-12(28)9-13(29)24(22(23)36)40-26-21(35)20(34)18(32)14(10-27)37-26/h12-26,31-36H,2-11,27-30H2,1H3/t12-,13+,14-,15-,16+,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-/m1/s1.

What are the key properties of (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?

(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 612.79 g/mol, XLogP of -3.19, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(octylsulfanylmethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 78320144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).