methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C44H58N3O22P — CID 177418551

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 177418551) has the molecular formula C44H58N3O22P and a molecular weight of 1011.92 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 177418551
• Molecular Formula: C44H58N3O22P
• Molecular Weight: 1011.92 g/mol
• Exact Mass: 1011.32
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OO[C@@H]2[C@H](O)[C@@H](OC(=O)c3ccccc3)[C@H](OP(=O)(N(C)C)N(C)C)O[C@@H]2COC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C44H58N3O22P/c1-24(48)45-34-31(61-26(3)50)21-44(43(56)58-10,66-38(34)37(63-28(5)52)33(62-27(4)51)22-59-25(2)49)69-67-36-32(23-60-40(54)29-17-13-11-14-18-29)64-42(68-70(57,46(6)7)47(8)9)39(35(36)53)65-41(55)30-19-15-12-16-20-30/h11-20,31-39,42,53H,21-23H2,1-10H3,(H,45,48)/t31-,32+,33+,34+,35-,36-,37+,38+,39+,42-,44-/m0/s1
• InChIKey: CXXGZVWIQZNKQI-BDEAASTGSA-N
• XLogP: 1.24
• TPSA: 303.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.92
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 177418551) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OO[C@@H]2[C@H](O)[C@@H](OC(=O)c3ccccc3)[C@H](OP(=O)(N(C)C)N(C)C)O[C@@H]2COC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is CXXGZVWIQZNKQI-BDEAASTGSA-N. The full InChI is InChI=1S/C44H58N3O22P/c1-24(48)45-34-31(61-26(3)50)21-44(43(56)58-10,66-38(34)37(63-28(5)52)33(62-27(4)51)22-59-25(2)49)69-67-36-32(23-60-40(54)29-17-13-11-14-18-29)64-42(68-70(57,46(6)7)47(8)9)39(35(36)53)65-41(55)30-19-15-12-16-20-30/h11-20,31-39,42,53H,21-23H2,1-10H3,(H,45,48)/t31-,32+,33+,34+,35-,36-,37+,38+,39+,42-,44-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1011.92 g/mol, XLogP of 1.24, 21 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3R,4R,5R,6S)-5-benzoyloxy-2-(benzoyloxymethyl)-6-[bis(dimethylamino)phosphoryloxy]-4-hydroxyoxan-3-yl]peroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 177418551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).