2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide

C25H49NO7 — CID 177289168

IUPAC2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
SMILESCC(C)C(=O)NCCCCCCCCCCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H49NO7/c1-19(2)24(31)26-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-32-25-23(30)22(29)21(28)20(18-27)33-25/h19-23,25,27-30H,3-18H2,1-2H3,(H,26,31)/t20-,21-,22+,23-,25?/m1/s1
InChIKeyMRSPOURTVQSRDK-JVGOVNBASA-N
MW475.67 g/mol
LogP2.65
Rot. Bonds19

About 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide

2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide (PubChem CID 177289168) has the molecular formula C25H49NO7 and a molecular weight of 475.67 g/mol. Its IUPAC name is 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
PubChem CID177289168
Molecular FormulaC25H49NO7
Molecular Weight475.67 g/mol
Exact Mass475.35
IUPAC Name2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide
SMILESCC(C)C(=O)NCCCCCCCCCCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H49NO7/c1-19(2)24(31)26-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-32-25-23(30)22(29)21(28)20(18-27)33-25/h19-23,25,27-30H,3-18H2,1-2H3,(H,26,31)/t20-,21-,22+,23-,25?/m1/s1
InChIKeyMRSPOURTVQSRDK-JVGOVNBASA-N
XLogP2.65
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide?
The IUPAC name of 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide (CID 177289168) is 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide.
What is the SMILES notation for 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide?
The canonical SMILES for 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide is CC(C)C(=O)NCCCCCCCCCCCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide?
The InChIKey is MRSPOURTVQSRDK-JVGOVNBASA-N. The full InChI is InChI=1S/C25H49NO7/c1-19(2)24(31)26-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-32-25-23(30)22(29)21(28)20(18-27)33-25/h19-23,25,27-30H,3-18H2,1-2H3,(H,26,31)/t20-,21-,22+,23-,25?/m1/s1.
What are the key properties of 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide?
2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide has a molecular weight of 475.67 g/mol, XLogP of 2.65, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[15-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]propanamide is sourced from PubChem (CID 177289168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).