[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C33H44N2O9 — CID 44551314

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 44551314) has the molecular formula C33H44N2O9 and a molecular weight of 612.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 44551314
• Molecular Formula: C33H44N2O9
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.30
• IUPAC Name: [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H44N2O9/c1-2-3-4-5-6-12-17-41-32-29(38)28(37)30(27(20-36)43-32)44-31(39)26(18-23-19-34-25-16-11-10-15-24(23)25)35-33(40)42-21-22-13-8-7-9-14-22/h7-11,13-16,19,26-30,32,34,36-38H,2-6,12,17-18,20-21H2,1H3,(H,35,40)/t26-,27+,28+,29+,30+,32+/m0/s1
• InChIKey: VJGLQOJQOFOOHP-HDJPIGHGSA-N
• XLogP: 3.73
• TPSA: 159.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 44551314) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](OC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is VJGLQOJQOFOOHP-HDJPIGHGSA-N. The full InChI is InChI=1S/C33H44N2O9/c1-2-3-4-5-6-12-17-41-32-29(38)28(37)30(27(20-36)43-32)44-31(39)26(18-23-19-34-25-16-11-10-15-24(23)25)35-33(40)42-21-22-13-8-7-9-14-22/h7-11,13-16,19,26-30,32,34,36-38H,2-6,12,17-18,20-21H2,1H3,(H,35,40)/t26-,27+,28+,29+,30+,32+/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 612.72 g/mol, XLogP of 3.73, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-octoxyoxan-3-yl] (2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 44551314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).