dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate

C47H83N3O9 — CID 67919376

About dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate

dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate (PubChem CID 67919376) has the molecular formula C47H83N3O9 and a molecular weight of 834.19 g/mol. Its IUPAC name is dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate.

Molecular Properties

• Compound Name: dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate
• PubChem CID: 67919376
• Molecular Formula: C47H83N3O9
• Molecular Weight: 834.19 g/mol
• Exact Mass: 833.61
• IUPAC Name: dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate
• SMILES: CCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C47H83N3O9/c1-5-7-9-11-13-15-17-18-19-21-23-28-32-50(47(56)57-33-29-24-22-20-16-14-12-10-8-6-2)45-41(43(53)42(52)40(35-51)59-45)49-44(54)39(34-37(3)4)48-46(55)58-36-38-30-26-25-27-31-38/h25-27,30-31,37,39-43,45,51-53H,5-24,28-29,32-36H2,1-4H3,(H,48,55)(H,49,54)/t39-,40+,41+,42+,43+,45+/m0/s1
• InChIKey: RJFGMSUDBNWVOC-LQFPNNJUSA-N
• XLogP: 9.31
• TPSA: 166.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.19
LogP ≤ 5	9.31
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 dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate?

The IUPAC name of dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate (CID 67919376) is dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate.

What is the SMILES notation for dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate?

The canonical SMILES for dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate is CCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate?

The InChIKey is RJFGMSUDBNWVOC-LQFPNNJUSA-N. The full InChI is InChI=1S/C47H83N3O9/c1-5-7-9-11-13-15-17-18-19-21-23-28-32-50(47(56)57-33-29-24-22-20-16-14-12-10-8-6-2)45-41(43(53)42(52)40(35-51)59-45)49-44(54)39(34-37(3)4)48-46(55)58-36-38-30-26-25-27-31-38/h25-27,30-31,37,39-43,45,51-53H,5-24,28-29,32-36H2,1-4H3,(H,48,55)(H,49,54)/t39-,40+,41+,42+,43+,45+/m0/s1.

What are the key properties of dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate?

dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate has a molecular weight of 834.19 g/mol, XLogP of 9.31, 33 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxan-2-yl]-N-tetradecylcarbamate is sourced from PubChem (CID 67919376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).