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

C19H33NO13 — CID 154702964

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

(3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (PubChem CID 154702964) has the molecular formula C19H33NO13 and a molecular weight of 483.47 g/mol. Its IUPAC name is (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

Molecular Properties

• Compound Name: (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• PubChem CID: 154702964
• Molecular Formula: C19H33NO13
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.20
• IUPAC Name: (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
• SMILES: CC1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)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/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5?,7-,8+,9+,10+,11-,12+,13-,14+,15+,16-,17+,18?,19+/m0/s1
• InChIKey: SNMISNLUIRCRQE-FVNWOOOTSA-N
• XLogP: -6.39
• TPSA: 242.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	-6.39
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol (CID 154702964) is (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol.

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

The canonical SMILES for (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is CC1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)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 (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol?

The InChIKey is SNMISNLUIRCRQE-FVNWOOOTSA-N. The full InChI is InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5?,7-,8+,9+,10+,11-,12+,13-,14+,15+,16-,17+,18?,19+/m0/s1.

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

(3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol has a molecular weight of 483.47 g/mol, XLogP of -6.39, 6 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6R)-5-[(2R,3S,4R,5S)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol is sourced from PubChem (CID 154702964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).