1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide

C31H59NO10 — CID 157434442

IUPAC1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
SMILESCCCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O.CN(C)C(=O)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O5.C9H17NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)16-19-21(25)22(26)20(17-23)27-19;1-10(2)7(12)3-6-9(14)8(13)5(11)4-15-6/h19-23,25-26H,2-17H2,1H3;5-6,8-9,11,13-14H,3-4H2,1-2H3/t19-,20-,21+,22+;5-,6?,8+,9+/m11/s1
InChIKeyBQXUGKROIVWKIR-GOTXHONLSA-N
MW605.81 g/mol
LogP1.85
Rot. Bonds19

About 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide (PubChem CID 157434442) has the molecular formula C31H59NO10 and a molecular weight of 605.81 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
PubChem CID157434442
Molecular FormulaC31H59NO10
Molecular Weight605.81 g/mol
Exact Mass605.41
IUPAC Name1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide
SMILESCCCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O.CN(C)C(=O)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H42O5.C9H17NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)16-19-21(25)22(26)20(17-23)27-19;1-10(2)7(12)3-6-9(14)8(13)5(11)4-15-6/h19-23,25-26H,2-17H2,1H3;5-6,8-9,11,13-14H,3-4H2,1-2H3/t19-,20-,21+,22+;5-,6?,8+,9+/m11/s1
InChIKeyBQXUGKROIVWKIR-GOTXHONLSA-N
XLogP1.85
TPSA177.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.81
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
CID 159949969
1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 45378468
1-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]undecan-2-one
CID 24759317
1-[(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]heptan-2-one
CID 45378596
N-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-N-methyldecanamide
CID 122549823
sodium;hydride;(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol;octadecan-1-amine
CID 173298395
N,N-dimethyl-8-(3-octyloxiran-2-yl)octanamide
CID 19889031
[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate
CID 162881030
N-octadecyl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetradecanamide
CID 13230943
N-dodecyl-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 100968021
N-octadecyl-N-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanamide
CID 13230937
N-dodecyl-N-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecanamide
CID 70444988

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide?
The IUPAC name of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide (CID 157434442) is 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide is CCCCCCCCCCCCCCCC(=O)C[C@H]1O[C@H](CO)[C@H](O)[C@H]1O.CN(C)C(=O)CC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide?
The InChIKey is BQXUGKROIVWKIR-GOTXHONLSA-N. The full InChI is InChI=1S/C22H42O5.C9H17NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)16-19-21(25)22(26)20(17-23)27-19;1-10(2)7(12)3-6-9(14)8(13)5(11)4-15-6/h19-23,25-26H,2-17H2,1H3;5-6,8-9,11,13-14H,3-4H2,1-2H3/t19-,20-,21+,22+;5-,6?,8+,9+/m11/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide?
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide has a molecular weight of 605.81 g/mol, XLogP of 1.85, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]heptadecan-2-one;N,N-dimethyl-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]acetamide is sourced from PubChem (CID 157434442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).