[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate

C28H38N2O14 — CID 154478656

About [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate

[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate (PubChem CID 154478656) has the molecular formula C28H38N2O14 and a molecular weight of 626.61 g/mol. Its IUPAC name is [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate
• PubChem CID: 154478656
• Molecular Formula: C28H38N2O14
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.23
• IUPAC Name: [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate
• SMILES: CO[C@@]1(CO)C[C@H](OC(C)=O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C28H38N2O14/c1-16(32)39-14-22(42-18(3)34)25(43-19(4)35)26-24(21(41-17(2)33)11-28(15-31,38-5)44-26)30-23(36)12-29-27(37)40-13-20-9-7-6-8-10-20/h6-10,21-22,24-26,31H,11-15H2,1-5H3,(H,29,37)(H,30,36)/t21-,22+,24+,25+,26+,28-/m0/s1
• InChIKey: DTEOXPNSDCECJL-DNJARQNCSA-N
• XLogP: -0.12
• TPSA: 211.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate?

The IUPAC name of [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate (CID 154478656) is [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate.

What is the SMILES notation for [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate?

The canonical SMILES for [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate is CO[C@@]1(CO)C[C@H](OC(C)=O)[C@@H](NC(=O)CNC(=O)OCc2ccccc2)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate?

The InChIKey is DTEOXPNSDCECJL-DNJARQNCSA-N. The full InChI is InChI=1S/C28H38N2O14/c1-16(32)39-14-22(42-18(3)34)25(43-19(4)35)26-24(21(41-17(2)33)11-28(15-31,38-5)44-26)30-23(36)12-29-27(37)40-13-20-9-7-6-8-10-20/h6-10,21-22,24-26,31H,11-15H2,1-5H3,(H,29,37)(H,30,36)/t21-,22+,24+,25+,26+,28-/m0/s1.

What are the key properties of [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate?

[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate has a molecular weight of 626.61 g/mol, XLogP of -0.12, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-6-(hydroxymethyl)-6-methoxy-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]propyl] acetate is sourced from PubChem (CID 154478656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).