1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate

C30H47N3O26 — CID 163207832

About 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate

1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate (PubChem CID 163207832) has the molecular formula C30H47N3O26 and a molecular weight of 865.70 g/mol. Its IUPAC name is 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate.

Molecular Properties

• Compound Name: 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate
• PubChem CID: 163207832
• Molecular Formula: C30H47N3O26
• Molecular Weight: 865.70 g/mol
• Exact Mass: 865.24
• IUPAC Name: 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate
• SMILES: CC(=O)OOC(=O)CC(O)(CC(=O)OOC(=O)C[C@]1(CO)O[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O)C(=O)OOC(C)=O
• InChI: InChI=1S/C30H47N3O26/c1-9(37)54-56-13(39)3-29(48,28(47)59-55-10(2)38)4-14(40)57-58-15(41)5-30(8-36)24(45)21(44)18(33)27(53-30)52-23-12(7-35)50-26(17(32)20(23)43)51-22-11(6-34)49-25(46)16(31)19(22)42/h11-12,16-27,34-36,42-46,48H,3-8,31-33H2,1-2H3/t11-,12-,16-,17-,18-,19-,20-,21-,22?,23?,24+,25-,26+,27+,29?,30-/m1/s1
• InChIKey: XVNPWWIZJXWKCW-RNBHPTQVSA-N
• XLogP: -9.36
• TPSA: 464.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.70
LogP ≤ 5	-9.36
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate?

The IUPAC name of 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate (CID 163207832) is 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate.

What is the SMILES notation for 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate?

The canonical SMILES for 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate is CC(=O)OOC(=O)CC(O)(CC(=O)OOC(=O)C[C@]1(CO)O[C@H](OC2[C@@H](CO)O[C@@H](OC3[C@@H](CO)O[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O)C(=O)OOC(C)=O.

What is the InChIKey of 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate?

The InChIKey is XVNPWWIZJXWKCW-RNBHPTQVSA-N. The full InChI is InChI=1S/C30H47N3O26/c1-9(37)54-56-13(39)3-29(48,28(47)59-55-10(2)38)4-14(40)57-58-15(41)5-30(8-36)24(45)21(44)18(33)27(53-30)52-23-12(7-35)50-26(17(32)20(23)43)51-22-11(6-34)49-25(46)16(31)19(22)42/h11-12,16-27,34-36,42-46,48H,3-8,31-33H2,1-2H3/t11-,12-,16-,17-,18-,19-,20-,21-,22?,23?,24+,25-,26+,27+,29?,30-/m1/s1.

What are the key properties of 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate?

1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate has a molecular weight of 865.70 g/mol, XLogP of -9.36, 14 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O,2-O-diacetyl 3-O-[2-[(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-2-(hydroxymethyl)oxan-2-yl]acetyl] 2-hydroxypropane-1,2,3-tricarboperoxoate is sourced from PubChem (CID 163207832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).