(2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate

C39H75NO15 — CID 171355459

IUPAC(2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC
InChIInChI=1S/C39H75NO15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-49-26-28(50-4-2)27-52-39(48)40-21-20-23-51-37-35(47)33(45)36(30(25-42)54-37)55-38-34(46)32(44)31(43)29(24-41)53-38/h28-38,41-47H,3-27H2,1-2H3,(H,40,48)/t28?,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+/m1/s1
InChIKeyPGCHYMFVAXBCIT-ROKFUNOXSA-N
MW798.02 g/mol
LogP2.43
Rot. Bonds32

About (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate

(2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate (PubChem CID 171355459) has the molecular formula C39H75NO15 and a molecular weight of 798.02 g/mol. Its IUPAC name is (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate.

Molecular Properties

Compound Name(2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate
PubChem CID171355459
Molecular FormulaC39H75NO15
Molecular Weight798.02 g/mol
Exact Mass797.51
IUPAC Name(2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC
InChIInChI=1S/C39H75NO15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-49-26-28(50-4-2)27-52-39(48)40-21-20-23-51-37-35(47)33(45)36(30(25-42)54-37)55-38-34(46)32(44)31(43)29(24-41)53-38/h28-38,41-47H,3-27H2,1-2H3,(H,40,48)/t28?,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+/m1/s1
InChIKeyPGCHYMFVAXBCIT-ROKFUNOXSA-N
XLogP2.43
TPSA235.32 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.02
LogP ≤ 52.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate?
The IUPAC name of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate (CID 171355459) is (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate.
What is the SMILES notation for (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate?
The canonical SMILES for (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC.
What is the InChIKey of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate?
The InChIKey is PGCHYMFVAXBCIT-ROKFUNOXSA-N. The full InChI is InChI=1S/C39H75NO15/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-49-26-28(50-4-2)27-52-39(48)40-21-20-23-51-37-35(47)33(45)36(30(25-42)54-37)55-38-34(46)32(44)31(43)29(24-41)53-38/h28-38,41-47H,3-27H2,1-2H3,(H,40,48)/t28?,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+/m1/s1.
What are the key properties of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate?
(2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate has a molecular weight of 798.02 g/mol, XLogP of 2.43, 32 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-octadecoxypropyl) N-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 171355459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).