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

C33H65NO10 — CID 171350249

IUPAC(2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C33H65NO10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-40-25-27(41-4-2)26-43-33(39)34-21-20-23-42-32-31(38)30(37)29(36)28(24-35)44-32/h27-32,35-38H,3-26H2,1-2H3,(H,34,39)/t27?,28-,29-,30+,31+,32+/m1/s1
InChIKeyOKDKRBBNGXKIGQ-JUVDDNKMSA-N
MW635.88 g/mol
LogP4.60
Rot. Bonds29

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

(2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate (PubChem CID 171350249) has the molecular formula C33H65NO10 and a molecular weight of 635.88 g/mol. Its IUPAC name is (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate.

Molecular Properties

Compound Name(2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate
PubChem CID171350249
Molecular FormulaC33H65NO10
Molecular Weight635.88 g/mol
Exact Mass635.46
IUPAC Name(2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C33H65NO10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-40-25-27(41-4-2)26-43-33(39)34-21-20-23-42-32-31(38)30(37)29(36)28(24-35)44-32/h27-32,35-38H,3-26H2,1-2H3,(H,34,39)/t27?,28-,29-,30+,31+,32+/m1/s1
InChIKeyOKDKRBBNGXKIGQ-JUVDDNKMSA-N
XLogP4.60
TPSA156.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.88
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate?
The IUPAC name of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate (CID 171350249) is (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate.
What is the SMILES notation for (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate?
The canonical SMILES for (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)NCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OCC.
What is the InChIKey of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate?
The InChIKey is OKDKRBBNGXKIGQ-JUVDDNKMSA-N. The full InChI is InChI=1S/C33H65NO10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-40-25-27(41-4-2)26-43-33(39)34-21-20-23-42-32-31(38)30(37)29(36)28(24-35)44-32/h27-32,35-38H,3-26H2,1-2H3,(H,34,39)/t27?,28-,29-,30+,31+,32+/m1/s1.
What are the key properties of (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate?
(2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate has a molecular weight of 635.88 g/mol, XLogP of 4.60, 29 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-3-octadecoxypropyl) N-[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 171350249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).