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

C26H45NO18 — CID 139589199

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

(2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (PubChem CID 139589199) has the molecular formula C26H45NO18 and a molecular weight of 659.63 g/mol. Its IUPAC name is (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

Molecular Properties

• Compound Name: (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• PubChem CID: 139589199
• Molecular Formula: C26H45NO18
• Molecular Weight: 659.63 g/mol
• Exact Mass: 659.26
• IUPAC Name: (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• SMILES: OCC1=C[C@H](NC2C[C@H](CO)[C@@H](O[C@@H]3C(CO)O[C@H](O)[C@@H](O)C3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)C1O
• InChI: InChI=1S/C26H45NO18/c28-3-7-1-9(13(32)15(34)21(7)44-23-11(5-30)42-25(40)19(38)17(23)36)27-10-2-8(4-29)22(16(35)14(10)33)45-24-12(6-31)43-26(41)20(39)18(24)37/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: FWGWDSGGGWJTPF-FMCVGRISSA-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 (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

The IUPAC name of (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (CID 139589199) is (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

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

The canonical SMILES for (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is OCC1=C[C@H](NC2C[C@H](CO)[C@@H](O[C@@H]3C(CO)O[C@H](O)[C@@H](O)C3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)C1O.

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

The InChIKey is FWGWDSGGGWJTPF-FMCVGRISSA-N. The full InChI is InChI=1S/C26H45NO18/c28-3-7-1-9(13(32)15(34)21(7)44-23-11(5-30)42-25(40)19(38)17(23)36)27-10-2-8(4-29)22(16(35)14(10)33)45-24-12(6-31)43-26(41)20(39)18(24)37/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 (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

(2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-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 (2S,3S,5S)-5-[(1R,2R,3S,6R)-4-[[(1S,5R,6S)-5,6-dihydroxy-3-(hydroxymethyl)-4-[(3S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxycyclohex-2-en-1-yl]amino]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is sourced from PubChem (CID 139589199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).