[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate

C44H47N3O19 — CID 101025521

About [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate (PubChem CID 101025521) has the molecular formula C44H47N3O19 and a molecular weight of 921.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate
• PubChem CID: 101025521
• Molecular Formula: C44H47N3O19
• Molecular Weight: 921.86 g/mol
• Exact Mass: 921.28
• IUPAC Name: [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C44H47N3O19/c1-23(48)59-22-33-36(61-24(2)49)38(62-25(3)50)34(45-44(54)60-20-28-15-17-29(18-16-28)47(55)56)42(64-33)66-37-32(21-58-19-27-11-7-6-8-12-27)65-43(57-5)35(39(37)63-26(4)51)46-40(52)30-13-9-10-14-31(30)41(46)53/h6-18,32-39,42-43H,19-22H2,1-5H3,(H,45,54)/t32-,33-,34-,35-,36+,37-,38-,39-,42+,43-/m1/s1
• InChIKey: ROTKTRGDCXYROZ-CUHNOARRSA-N
• XLogP: 2.91
• TPSA: 270.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.86
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate (CID 101025521) is [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate?

The InChIKey is ROTKTRGDCXYROZ-CUHNOARRSA-N. The full InChI is InChI=1S/C44H47N3O19/c1-23(48)59-22-33-36(61-24(2)49)38(62-25(3)50)34(45-44(54)60-20-28-15-17-29(18-16-28)47(55)56)42(64-33)66-37-32(21-58-19-27-11-7-6-8-12-27)65-43(57-5)35(39(37)63-26(4)51)46-40(52)30-13-9-10-14-31(30)41(46)53/h6-18,32-39,42-43H,19-22H2,1-5H3,(H,45,54)/t32-,33-,34-,35-,36+,37-,38-,39-,42+,43-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate has a molecular weight of 921.86 g/mol, XLogP of 2.91, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101025521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).