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

C26H45NO18 — CID 90278032

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

(4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (PubChem CID 90278032) has the molecular formula C26H45NO18 and a molecular weight of 659.63 g/mol. Its IUPAC name is (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

Molecular Properties

• Compound Name: (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• PubChem CID: 90278032
• Molecular Formula: C26H45NO18
• Molecular Weight: 659.63 g/mol
• Exact Mass: 659.26
• IUPAC Name: (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• SMILES: COCC1=C[C@H](N[C@@H]2C(C)O[C@H](O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)OC(O)C(O)[C@H]4O)C(O)[C@H]3O)C(O)C2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H45NO18/c1-7-12(27-9-3-8(6-40-2)13(30)16(33)14(9)31)15(32)20(37)25(41-7)44-23-11(5-29)43-26(21(38)18(23)35)45-22-10(4-28)42-24(39)19(36)17(22)34/h3,7,9-39H,4-6H2,1-2H3/t7?,9-,10?,11?,12+,13+,14-,15?,16-,17+,18+,19?,20?,21?,22+,23+,24?,25+,26+/m0/s1
• InChIKey: JMRRQPCXWHIDTQ-BWSKXIBVSA-N
• XLogP: -7.91
• TPSA: 310.17 Ų
• H-Bond Donors: 13
• 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	-7.91
H-Bond Donors ≤ 5	13
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 (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

The IUPAC name of (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (CID 90278032) is (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

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

The canonical SMILES for (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is COCC1=C[C@H](N[C@@H]2C(C)O[C@H](O[C@@H]3C(CO)O[C@H](O[C@@H]4C(CO)OC(O)C(O)[C@H]4O)C(O)[C@H]3O)C(O)C2O)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is JMRRQPCXWHIDTQ-BWSKXIBVSA-N. The full InChI is InChI=1S/C26H45NO18/c1-7-12(27-9-3-8(6-40-2)13(30)16(33)14(9)31)15(32)20(37)25(41-7)44-23-11(5-29)43-26(21(38)18(23)35)45-22-10(4-28)42-24(39)19(36)17(22)34/h3,7,9-39H,4-6H2,1-2H3/t7?,9-,10?,11?,12+,13+,14-,15?,16-,17+,18+,19?,20?,21?,22+,23+,24?,25+,26+/m0/s1.

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

(4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol has a molecular weight of 659.63 g/mol, XLogP of -7.91, 10 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-[(2R,4R,5S)-5-[(2R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(methoxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is sourced from PubChem (CID 90278032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).