(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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

C25H43NO18 — CID 124744959

About (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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

(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 124744959) has the molecular formula C25H43NO18 and a molecular weight of 645.61 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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: (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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: 124744959
• Molecular Formula: C25H43NO18
• Molecular Weight: 645.61 g/mol
• Exact Mass: 645.25
• IUPAC Name: (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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: C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@H](O)C=O)[C@H](O)CO)O[C@H]2CO)[C@H](O)[C@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+/m0/s1
• InChIKey: CEMXHAPUFJOOSV-YEDQYCQHSA-N
• XLogP: -8.72
• TPSA: 329.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	-8.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

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 (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 124744959) is (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 C[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@H](O)C=O)[C@H](O)CO)O[C@H]2CO)[C@H](O)[C@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 CEMXHAPUFJOOSV-YEDQYCQHSA-N. The full InChI is InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25+/m0/s1.

What are the key properties of (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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?

(2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 645.61 g/mol, XLogP of -8.72, 13 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-4-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6S)-3,4-dihydroxy-6-methyl-5-[[(1R,4S,5R,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 124744959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).