(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

C33H47N3O20 — CID 177307665

About (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (PubChem CID 177307665) has the molecular formula C33H47N3O20 and a molecular weight of 805.74 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• PubChem CID: 177307665
• Molecular Formula: C33H47N3O20
• Molecular Weight: 805.74 g/mol
• Exact Mass: 805.28
• IUPAC Name: (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• SMILES: NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O.O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O
• InChI: InChI=1S/C18H35N3O13.C15H12O7/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h4-18,22-29H,1-3,19-21H2;1-5,14-19,21H/t4-,5-,6-,7?,8-,9?,10-,11-,12?,13-,14?,15?,16?,17+,18+;/m1./s1
• InChIKey: BHDMPAIQVOJFPS-XLMOAAIGSA-N
• XLogP: -6.49
• TPSA: 413.50 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.74
LogP ≤ 5	-6.49
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The IUPAC name of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one (CID 177307665) is (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The canonical SMILES for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O.O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O.

What is the InChIKey of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

The InChIKey is BHDMPAIQVOJFPS-XLMOAAIGSA-N. The full InChI is InChI=1S/C18H35N3O13.C15H12O7/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17;16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h4-18,22-29H,1-3,19-21H2;1-5,14-19,21H/t4-,5-,6-,7?,8-,9?,10-,11-,12?,13-,14?,15?,16?,17+,18+;/m1./s1.

What are the key properties of (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one?

(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one has a molecular weight of 805.74 g/mol, XLogP of -6.49, 8 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,6S)-5-amino-6-[(2R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 177307665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).