(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H45NO18 — CID 169447742

About (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 169447742) has the molecular formula C26H45NO18 and a molecular weight of 659.63 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 169447742
• Molecular Formula: C26H45NO18
• Molecular Weight: 659.63 g/mol
• Exact Mass: 659.26
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1=CC(N[C@H]2C[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H45NO18/c28-3-7-1-9(14(33)17(36)13(7)32)27-10-2-8(4-29)23(19(38)15(10)34)44-26-22(41)20(39)24(12(6-31)43-26)45-25-21(40)18(37)16(35)11(5-30)42-25/h1,8-41H,2-6H2/t8-,9?,10+,11-,12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26?/m1/s1
• InChIKey: MSZAIRLAOKNKFW-OTKDJTDWSA-N
• XLogP: -8.93
• TPSA: 332.17 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	-8.93
H-Bond Donors ≤ 5	15
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 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 169447742) is (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1=CC(N[C@H]2C[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is MSZAIRLAOKNKFW-OTKDJTDWSA-N. The full InChI is InChI=1S/C26H45NO18/c28-3-7-1-9(14(33)17(36)13(7)32)27-10-2-8(4-29)23(19(38)15(10)34)44-26-22(41)20(39)24(12(6-31)43-26)45-25-21(40)18(37)16(35)11(5-30)42-25/h1,8-41H,2-6H2/t8-,9?,10+,11-,12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26?/m1/s1.

What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 659.63 g/mol, XLogP of -8.93, 10 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 169447742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).