methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

C87H93N3O29 — CID 51002857

About methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (PubChem CID 51002857) has the molecular formula C87H93N3O29 and a molecular weight of 1644.69 g/mol. Its IUPAC name is methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
• PubChem CID: 51002857
• Molecular Formula: C87H93N3O29
• Molecular Weight: 1644.69 g/mol
• Exact Mass: 1643.59
• IUPAC Name: methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
• SMILES: COC(=O)[C@]1(C)OC[C@H]2O[C@@H](OC(C)C)[C@H](OC(=O)c3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](O[C@H]4O[C@H](C)[C@H](NC(=O)OCc5ccccc5)[C@H](OC(C)=O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@@H]([C@@H](COC(=O)c5ccccc5)OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3NC(C)=O)[C@H]2O1
• InChI: InChI=1S/C87H93N3O29/c1-49(2)106-83-75(114-80(98)60-42-28-15-29-43-60)73(69-63(111-83)48-105-87(7,119-69)85(99)101-8)118-82-66(89-52(5)92)71(67(61(110-82)46-102-44-54-30-16-9-17-31-54)115-81-65(88-51(4)91)70(108-53(6)93)64(50(3)107-81)90-86(100)104-45-55-32-18-10-19-33-55)117-84-74(113-79(97)59-40-26-14-27-41-59)72(112-78(96)58-38-24-13-25-39-58)68(116-84)62(109-77(95)57-36-22-12-23-37-57)47-103-76(94)56-34-20-11-21-35-56/h9-43,49-50,61-75,81-84H,44-48H2,1-8H3,(H,88,91)(H,89,92)(H,90,100)/t50-,61-,62-,63-,64+,65-,66-,67+,68+,69+,70+,71-,72+,73+,74-,75-,81-,82-,83-,84+,87-/m1/s1
• InChIKey: BAABHBYEQDYJAK-LCAUTZEWSA-N
• XLogP: 8.00
• TPSA: 382.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1644.69
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

The IUPAC name of methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate (CID 51002857) is methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate.

What is the SMILES notation for methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

The canonical SMILES for methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is COC(=O)[C@]1(C)OC[C@H]2O[C@@H](OC(C)C)[C@H](OC(=O)c3ccccc3)[C@@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](O[C@H]4O[C@H](C)[C@H](NC(=O)OCc5ccccc5)[C@H](OC(C)=O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@@H]([C@@H](COC(=O)c5ccccc5)OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@H]4OC(=O)c4ccccc4)[C@H]3NC(C)=O)[C@H]2O1.

What is the InChIKey of methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

The InChIKey is BAABHBYEQDYJAK-LCAUTZEWSA-N. The full InChI is InChI=1S/C87H93N3O29/c1-49(2)106-83-75(114-80(98)60-42-28-15-29-43-60)73(69-63(111-83)48-105-87(7,119-69)85(99)101-8)118-82-66(89-52(5)92)71(67(61(110-82)46-102-44-54-30-16-9-17-31-54)115-81-65(88-51(4)91)70(108-53(6)93)64(50(3)107-81)90-86(100)104-45-55-32-18-10-19-33-55)117-84-74(113-79(97)59-40-26-14-27-41-59)72(112-78(96)58-38-24-13-25-39-58)68(116-84)62(109-77(95)57-36-22-12-23-37-57)47-103-76(94)56-34-20-11-21-35-56/h9-43,49-50,61-75,81-84H,44-48H2,1-8H3,(H,88,91)(H,89,92)(H,90,100)/t50-,61-,62-,63-,64+,65-,66-,67+,68+,69+,70+,71-,72+,73+,74-,75-,81-,82-,83-,84+,87-/m1/s1.

What are the key properties of methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate?

methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate has a molecular weight of 1644.69 g/mol, XLogP of 8.00, 31 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-methyl-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-[(1R)-1,2-dibenzoyloxyethyl]oxolan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-7-benzoyloxy-2-methyl-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate is sourced from PubChem (CID 51002857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).