3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione

C28H33NO11 — CID 155027027

About 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione

3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione (PubChem CID 155027027) has the molecular formula C28H33NO11 and a molecular weight of 559.57 g/mol. Its IUPAC name is 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione
• PubChem CID: 155027027
• Molecular Formula: C28H33NO11
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.21
• IUPAC Name: 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione
• SMILES: CCC(O)(Cc1c(O)c2c(c(O)c1CO[C@H]1C[C@H](N)C(O)[C@H](C)O1)C(=O)c1c(OC)cccc1C2=O)C(=O)CO
• InChI: InChI=1S/C28H33NO11/c1-4-28(37,18(31)10-30)9-14-15(11-39-19-8-16(29)23(32)12(2)40-19)26(35)22-21(25(14)34)24(33)13-6-5-7-17(38-3)20(13)27(22)36/h5-7,12,16,19,23,30,32,34-35,37H,4,8-11,29H2,1-3H3/t12-,16-,19+,23?,28?/m0/s1
• InChIKey: VBRZBKANIHQREP-RYLBHREOSA-N
• XLogP: 0.47
• TPSA: 206.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione?

The IUPAC name of 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione (CID 155027027) is 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione.

What is the SMILES notation for 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione?

The canonical SMILES for 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione is CCC(O)(Cc1c(O)c2c(c(O)c1CO[C@H]1C[C@H](N)C(O)[C@H](C)O1)C(=O)c1c(OC)cccc1C2=O)C(=O)CO.

What is the InChIKey of 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione?

The InChIKey is VBRZBKANIHQREP-RYLBHREOSA-N. The full InChI is InChI=1S/C28H33NO11/c1-4-28(37,18(31)10-30)9-14-15(11-39-19-8-16(29)23(32)12(2)40-19)26(35)22-21(25(14)34)24(33)13-6-5-7-17(38-3)20(13)27(22)36/h5-7,12,16,19,23,30,32,34-35,37H,4,8-11,29H2,1-3H3/t12-,16-,19+,23?,28?/m0/s1.

What are the key properties of 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione?

3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione has a molecular weight of 559.57 g/mol, XLogP of 0.47, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,4S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxymethyl]-2-(2-ethyl-2,4-dihydroxy-3-oxobutyl)-1,4-dihydroxy-5-methoxyanthracene-9,10-dione is sourced from PubChem (CID 155027027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).