(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide

C35H67NO7 — CID 118797965

IUPAC(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide
SMILESC[C@H](CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)NCCO)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C35H67NO7/c1-29(42-35-33(40)28-32(39)30(2)43-35)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-31(38)27-34(41)36-25-26-37/h29-30,32-33,35,37,39-40H,3-28H2,1-2H3,(H,36,41)/t29-,30+,32-,33-,35-/m1/s1
InChIKeySAJBVZCNRGUWRN-MSYGGCQVSA-N
MW613.92 g/mol
LogP6.90
Rot. Bonds29

About (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide

(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide (PubChem CID 118797965) has the molecular formula C35H67NO7 and a molecular weight of 613.92 g/mol. Its IUPAC name is (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide.

Molecular Properties

Compound Name(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide
PubChem CID118797965
Molecular FormulaC35H67NO7
Molecular Weight613.92 g/mol
Exact Mass613.49
IUPAC Name(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide
SMILESC[C@H](CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)NCCO)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C35H67NO7/c1-29(42-35-33(40)28-32(39)30(2)43-35)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-31(38)27-34(41)36-25-26-37/h29-30,32-33,35,37,39-40H,3-28H2,1-2H3,(H,36,41)/t29-,30+,32-,33-,35-/m1/s1
InChIKeySAJBVZCNRGUWRN-MSYGGCQVSA-N
XLogP6.90
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide?
The IUPAC name of (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide (CID 118797965) is (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide.
What is the SMILES notation for (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide?
The canonical SMILES for (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide is C[C@H](CCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)NCCO)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O.
What is the InChIKey of (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide?
The InChIKey is SAJBVZCNRGUWRN-MSYGGCQVSA-N. The full InChI is InChI=1S/C35H67NO7/c1-29(42-35-33(40)28-32(39)30(2)43-35)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-31(38)27-34(41)36-25-26-37/h29-30,32-33,35,37,39-40H,3-28H2,1-2H3,(H,36,41)/t29-,30+,32-,33-,35-/m1/s1.
What are the key properties of (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide?
(26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide has a molecular weight of 613.92 g/mol, XLogP of 6.90, 29 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (26R)-26-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-(2-hydroxyethyl)-3-oxoheptacosanamide is sourced from PubChem (CID 118797965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).