[(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate

C43H68N4O13 — CID 140589432

About [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate

[(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate (PubChem CID 140589432) has the molecular formula C43H68N4O13 and a molecular weight of 849.03 g/mol. Its IUPAC name is [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate
• PubChem CID: 140589432
• Molecular Formula: C43H68N4O13
• Molecular Weight: 849.03 g/mol
• Exact Mass: 848.48
• IUPAC Name: [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate
• SMILES: CCC(=O)O[C@H](CC)CC(=O)O[C@@H]1C(C)[C@H](OCC2O[C@H](OCCN=[N+]=[N-])C(NC(=O)C[C@H](C)CC)[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@H]1O
• InChI: InChI=1S/C43H68N4O13/c1-9-26(5)20-34(48)46-38-40(59-36(50)21-27(6)10-2)28(7)32(57-43(38)54-19-18-45-47-44)25-55-42-29(8)41(60-37(51)22-31(11-3)56-35(49)12-4)39(52)33(58-42)24-53-23-30-16-14-13-15-17-30/h13-17,26-29,31-33,38-43,52H,9-12,18-25H2,1-8H3,(H,46,48)/t26-,27-,28-,29?,31-,32?,33?,38?,39-,40+,41-,42-,43+/m1/s1
• InChIKey: AZNFZSMHSIAICR-YUOLCTKJSA-N
• XLogP: 5.93
• TPSA: 223.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.03
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate?

The IUPAC name of [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate (CID 140589432) is [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate.

What is the SMILES notation for [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate?

The canonical SMILES for [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate is CCC(=O)O[C@H](CC)CC(=O)O[C@@H]1C(C)[C@H](OCC2O[C@H](OCCN=[N+]=[N-])C(NC(=O)C[C@H](C)CC)[C@@H](OC(=O)C[C@H](C)CC)[C@@H]2C)OC(COCc2ccccc2)[C@H]1O.

What is the InChIKey of [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate?

The InChIKey is AZNFZSMHSIAICR-YUOLCTKJSA-N. The full InChI is InChI=1S/C43H68N4O13/c1-9-26(5)20-34(48)46-38-40(59-36(50)21-27(6)10-2)28(7)32(57-43(38)54-19-18-45-47-44)25-55-42-29(8)41(60-37(51)22-31(11-3)56-35(49)12-4)39(52)33(58-42)24-53-23-30-16-14-13-15-17-30/h13-17,26-29,31-33,38-43,52H,9-12,18-25H2,1-8H3,(H,46,48)/t26-,27-,28-,29?,31-,32?,33?,38?,39-,40+,41-,42-,43+/m1/s1.

What are the key properties of [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate?

[(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate has a molecular weight of 849.03 g/mol, XLogP of 5.93, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-2-(2-azidoethoxy)-6-[[(2R,4R,5S)-5-hydroxy-3-methyl-6-(phenylmethoxymethyl)-4-[(3R)-3-propanoyloxypentanoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-3-[[(3R)-3-methylpentanoyl]amino]oxan-4-yl] (3R)-3-methylpentanoate is sourced from PubChem (CID 140589432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).