3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide

C44H83NO14 — CID 142627101

IUPAC3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)N(C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C44H83NO14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(48)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(55)45(43(56)40(53)38(51)36(49)34(30-46)58-43)44(57)41(54)39(52)37(50)35(31-47)59-44/h32,34-41,46-47,49-54,56-57H,3-31H2,1-2H3/t32?,34-,35-,36-,37-,38+,39+,40-,41-,43?,44?/m1/s1
InChIKeyHQBYFCSUUIMWRG-BLYDGEFWSA-N
MW850.14 g/mol
LogP3.81
Rot. Bonds33

About 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide

3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide (PubChem CID 142627101) has the molecular formula C44H83NO14 and a molecular weight of 850.14 g/mol. Its IUPAC name is 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide.

Molecular Properties

Compound Name3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
PubChem CID142627101
Molecular FormulaC44H83NO14
Molecular Weight850.14 g/mol
Exact Mass849.58
IUPAC Name3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)N(C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C44H83NO14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(48)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(55)45(43(56)40(53)38(51)36(49)34(30-46)58-43)44(57)41(54)39(52)37(50)35(31-47)59-44/h32,34-41,46-47,49-54,56-57H,3-31H2,1-2H3/t32?,34-,35-,36-,37-,38+,39+,40-,41-,43?,44?/m1/s1
InChIKeyHQBYFCSUUIMWRG-BLYDGEFWSA-N
XLogP3.81
TPSA258.14 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.14
LogP ≤ 53.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
CID 70125654
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
2-octanoylhexadecanoic acid
CID 159011592
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
13-pentadecylheptacosane-12,14-dione
CID 141100144
[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methyloctanoate
CID 140550027
1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(1,2,3-trihydroxypropyl)oxan-2-yl]hexadecan-1-one
CID 155793726
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide?
The IUPAC name of 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide (CID 142627101) is 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide.
What is the SMILES notation for 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide?
The canonical SMILES for 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide is CCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)N(C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide?
The InChIKey is HQBYFCSUUIMWRG-BLYDGEFWSA-N. The full InChI is InChI=1S/C44H83NO14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(48)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(55)45(43(56)40(53)38(51)36(49)34(30-46)58-43)44(57)41(54)39(52)37(50)35(31-47)59-44/h32,34-41,46-47,49-54,56-57H,3-31H2,1-2H3/t32?,34-,35-,36-,37-,38+,39+,40-,41-,43?,44?/m1/s1.
What are the key properties of 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide?
3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide has a molecular weight of 850.14 g/mol, XLogP of 3.81, 33 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-tetradecyl-N,N-bis[(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide is sourced from PubChem (CID 142627101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).