methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C43H51NO20 — CID 89469364

About methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 89469364) has the molecular formula C43H51NO20 and a molecular weight of 901.87 g/mol. Its IUPAC name is methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 89469364
• Molecular Formula: C43H51NO20
• Molecular Weight: 901.87 g/mol
• Exact Mass: 901.30
• IUPAC Name: methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: C=CCO[C@H]1OC(CO[C@]2(C(=O)OC)C[C@@H](OC(C)=O)[C@@H](NC(C)=O)C(C(OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@H](O)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C43H51NO20/c1-8-19-55-41-38(63-40(52)29-17-13-10-14-18-29)37(62-39(51)28-15-11-9-12-16-28)34(50)31(61-41)22-57-43(42(53)54-7)20-30(58-25(4)47)33(44-23(2)45)36(64-43)35(60-27(6)49)32(59-26(5)48)21-56-24(3)46/h8-18,30-38,41,50H,1,19-22H2,2-7H3,(H,44,45)/t30-,31?,32-,33-,34+,35?,36?,37+,38?,41+,43-/m1/s1
• InChIKey: YPZNNUCKWTYVPZ-MMJINZLGSA-N
• XLogP: 1.26
• TPSA: 270.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.87
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 89469364) is methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is C=CCO[C@H]1OC(CO[C@]2(C(=O)OC)C[C@@H](OC(C)=O)[C@@H](NC(C)=O)C(C(OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@H](O)[C@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is YPZNNUCKWTYVPZ-MMJINZLGSA-N. The full InChI is InChI=1S/C43H51NO20/c1-8-19-55-41-38(63-40(52)29-17-13-10-14-18-29)37(62-39(51)28-15-11-9-12-16-28)34(50)31(61-41)22-57-43(42(53)54-7)20-30(58-25(4)47)33(44-23(2)45)36(64-43)35(60-27(6)49)32(59-26(5)48)21-56-24(3)46/h8-18,30-38,41,50H,1,19-22H2,2-7H3,(H,44,45)/t30-,31?,32-,33-,34+,35?,36?,37+,38?,41+,43-/m1/s1.

What are the key properties of methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 901.87 g/mol, XLogP of 1.26, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 89469364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).