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

C25H43NO19 — CID 58960862

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

(5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal (PubChem CID 58960862) has the molecular formula C25H43NO19 and a molecular weight of 661.61 g/mol. Its IUPAC name is (5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal.

Molecular Properties

• Compound Name: (5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
• PubChem CID: 58960862
• Molecular Formula: C25H43NO19
• Molecular Weight: 661.61 g/mol
• Exact Mass: 661.24
• IUPAC Name: (5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
• SMILES: O=CC(O)C(O)C(OC1OC(CO)C(O[C@@H]2O[C@H](CO)C(N[C@@H]3C=C(CO)[C@@H](O)C(O)[C@H]3O)[C@H](O)C2O)C(O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C25H43NO19/c27-2-7-1-8(15(35)18(38)14(7)34)26-13-11(5-30)42-24(20(40)17(13)37)45-23-12(6-31)43-25(21(41)19(23)39)44-22(10(33)4-29)16(36)9(32)3-28/h1,3,8-27,29-41H,2,4-6H2/t8-,9?,10-,11-,12?,13?,14-,15+,16?,17+,18?,19?,20?,21-,22?,23?,24+,25?/m1/s1
• InChIKey: SWCIZDWVIVXZIC-FFVYBYRESA-N
• XLogP: -9.75
• TPSA: 349.24 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.61
LogP ≤ 5	-9.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal (CID 58960862) is (5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal.

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

The canonical SMILES for (5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal is O=CC(O)C(O)C(OC1OC(CO)C(O[C@@H]2O[C@H](CO)C(N[C@@H]3C=C(CO)[C@@H](O)C(O)[C@H]3O)[C@H](O)C2O)C(O)[C@H]1O)[C@H](O)CO.

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

The InChIKey is SWCIZDWVIVXZIC-FFVYBYRESA-N. The full InChI is InChI=1S/C25H43NO19/c27-2-7-1-8(15(35)18(38)14(7)34)26-13-11(5-30)42-24(20(40)17(13)37)45-23-12(6-31)43-25(21(41)19(23)39)44-22(10(33)4-29)16(36)9(32)3-28/h1,3,8-27,29-41H,2,4-6H2/t8-,9?,10-,11-,12?,13?,14-,15+,16?,17+,18?,19?,20?,21-,22?,23?,24+,25?/m1/s1.

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

(5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal has a molecular weight of 661.61 g/mol, XLogP of -9.75, 14 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(3R)-5-[(2S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(1R,4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 58960862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).