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

C43H75N3O9 — CID 67919392

IUPACdodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate
SMILESCCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C43H75N3O9/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-46(43(52)53-31-27-22-20-18-14-12-10-8-6-4-2)41-38(40(50)39(49)36(33-47)55-41)45-37(48)32-44-42(51)54-34-35-28-24-23-25-29-35/h23-25,28-29,36,38-41,47,49-50H,3-22,26-27,30-34H2,1-2H3,(H,44,51)(H,45,48)/t36-,38-,39-,40-,41-/m1/s1
InChIKeyXEFGAZLHPCERMM-WSIPKPPJSA-N
MW778.08 g/mol
LogP7.90
Rot. Bonds31

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

dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate (PubChem CID 67919392) has the molecular formula C43H75N3O9 and a molecular weight of 778.08 g/mol. Its IUPAC name is dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate.

Molecular Properties

Compound Namedodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate
PubChem CID67919392
Molecular FormulaC43H75N3O9
Molecular Weight778.08 g/mol
Exact Mass777.55
IUPAC Namedodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate
SMILESCCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C43H75N3O9/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-46(43(52)53-31-27-22-20-18-14-12-10-8-6-4-2)41-38(40(50)39(49)36(33-47)55-41)45-37(48)32-44-42(51)54-34-35-28-24-23-25-29-35/h23-25,28-29,36,38-41,47,49-50H,3-22,26-27,30-34H2,1-2H3,(H,44,51)(H,45,48)/t36-,38-,39-,40-,41-/m1/s1
InChIKeyXEFGAZLHPCERMM-WSIPKPPJSA-N
XLogP7.90
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.08
LogP ≤ 57.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate?
The IUPAC name of dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate (CID 67919392) is dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]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-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate?
The canonical SMILES for dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]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)CNC(=O)OCc1ccccc1.
What is the InChIKey of dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate?
The InChIKey is XEFGAZLHPCERMM-WSIPKPPJSA-N. The full InChI is InChI=1S/C43H75N3O9/c1-3-5-7-9-11-13-15-16-17-19-21-26-30-46(43(52)53-31-27-22-20-18-14-12-10-8-6-4-2)41-38(40(50)39(49)36(33-47)55-41)45-37(48)32-44-42(51)54-34-35-28-24-23-25-29-35/h23-25,28-29,36,38-41,47,49-50H,3-22,26-27,30-34H2,1-2H3,(H,44,51)(H,45,48)/t36-,38-,39-,40-,41-/m1/s1.
What are the key properties of dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate?
dodecyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate has a molecular weight of 778.08 g/mol, XLogP of 7.90, 31 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-[[2-(phenylmethoxycarbonylamino)acetyl]amino]oxan-2-yl]-N-tetradecylcarbamate is sourced from PubChem (CID 67919392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).