ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate

C37H73NO7 — CID 18601736

IUPACethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCC
InChIInChI=1S/C37H73NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-38(37(43)44-4-2)30-27-24-21-18-16-19-22-25-28-32-34(40)36(42)35(41)33(31-39)45-32/h32-36,39-42H,3-31H2,1-2H3/t32?,33-,34+,35-,36-/m1/s1
InChIKeyDFWZHDZPYIHYDU-ISNVIPTDSA-N
MW643.99 g/mol
LogP8.06
Rot. Bonds30

About ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate

ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate (PubChem CID 18601736) has the molecular formula C37H73NO7 and a molecular weight of 643.99 g/mol. Its IUPAC name is ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate.

Molecular Properties

Compound Nameethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
PubChem CID18601736
Molecular FormulaC37H73NO7
Molecular Weight643.99 g/mol
Exact Mass643.54
IUPAC Nameethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCC
InChIInChI=1S/C37H73NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-38(37(43)44-4-2)30-27-24-21-18-16-19-22-25-28-32-34(40)36(42)35(41)33(31-39)45-32/h32-36,39-42H,3-31H2,1-2H3/t32?,33-,34+,35-,36-/m1/s1
InChIKeyDFWZHDZPYIHYDU-ISNVIPTDSA-N
XLogP8.06
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.99
LogP ≤ 58.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
ethyl N,N-didodecylcarbamate
CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
ethyl N-heptyl-N-(3-hydroxypropyl)carbamate
CID 64593193
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
N-hexadecyl-N-[2-hydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]hexadecanamide
CID 67778999
N-hexadecyl-2-hydroxy-N-[2-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]tetradecanamide
CID 22857942
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247
octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate
CID 67919390

Frequently Asked Questions

What is the IUPAC name of ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate?
The IUPAC name of ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate (CID 18601736) is ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate.
What is the SMILES notation for ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate?
The canonical SMILES for ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCC.
What is the InChIKey of ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate?
The InChIKey is DFWZHDZPYIHYDU-ISNVIPTDSA-N. The full InChI is InChI=1S/C37H73NO7/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-38(37(43)44-4-2)30-27-24-21-18-16-19-22-25-28-32-34(40)36(42)35(41)33(31-39)45-32/h32-36,39-42H,3-31H2,1-2H3/t32?,33-,34+,35-,36-/m1/s1.
What are the key properties of ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate?
ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate has a molecular weight of 643.99 g/mol, XLogP of 8.06, 30 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate is sourced from PubChem (CID 18601736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).