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

C19H33NO13 — CID 90941958

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

(2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one (PubChem CID 90941958) has the molecular formula C19H33NO13 and a molecular weight of 483.47 g/mol. Its IUPAC name is (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one.

Molecular Properties

• Compound Name: (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one
• PubChem CID: 90941958
• Molecular Formula: C19H33NO13
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.20
• IUPAC Name: (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one
• SMILES: C[C@H]1OC(O[C@@H](C(=O)[C@@H](O)CO)C(O)CO)C(O)[C@@H](O)C1NC1C=C(CO)[C@@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C19H33NO13/c1-6-11(20-8-2-7(3-21)12(26)16(30)13(8)27)15(29)17(31)19(32-6)33-18(10(25)5-23)14(28)9(24)4-22/h2,6,8-13,15-27,29-31H,3-5H2,1H3/t6-,8?,9+,10?,11?,12-,13+,15+,16?,17?,18-,19?/m1/s1
• InChIKey: UTKPSKAYBCXERI-RNYCKQKMSA-N
• XLogP: -6.54
• TPSA: 249.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	-6.54
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 (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one?

The IUPAC name of (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one (CID 90941958) is (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one.

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

The canonical SMILES for (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one is C[C@H]1OC(O[C@@H](C(=O)[C@@H](O)CO)C(O)CO)C(O)[C@@H](O)C1NC1C=C(CO)[C@@H](O)C(O)[C@H]1O.

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

The InChIKey is UTKPSKAYBCXERI-RNYCKQKMSA-N. The full InChI is InChI=1S/C19H33NO13/c1-6-11(20-8-2-7(3-21)12(26)16(30)13(8)27)15(29)17(31)19(32-6)33-18(10(25)5-23)14(28)9(24)4-22/h2,6,8-13,15-27,29-31H,3-5H2,1H3/t6-,8?,9+,10?,11?,12-,13+,15+,16?,17?,18-,19?/m1/s1.

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

(2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one has a molecular weight of 483.47 g/mol, XLogP of -6.54, 10 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[(4S,6R)-3,4-dihydroxy-6-methyl-5-[[(4R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-1,2,5,6-tetrahydroxyhexan-3-one is sourced from PubChem (CID 90941958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).