N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide

C40H79NO8 — CID 11308537

IUPACN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
InChIInChI=1S/C40H79NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-36(44)41-32(37(45)33(43)27-25-6-4-2)29-30-34-38(46)40(48)39(47)35(31-42)49-34/h32-35,37-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,35+,37-,38-,39-,40+/m0/s1
InChIKeyCANAGFCVTXRTOY-LIUKNZEZSA-N
MW702.07 g/mol
LogP7.00
Rot. Bonds33

About N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide

N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide (PubChem CID 11308537) has the molecular formula C40H79NO8 and a molecular weight of 702.07 g/mol. Its IUPAC name is N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide.

Molecular Properties

Compound NameN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide
PubChem CID11308537
Molecular FormulaC40H79NO8
Molecular Weight702.07 g/mol
Exact Mass701.58
IUPAC NameN-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
InChIInChI=1S/C40H79NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-36(44)41-32(37(45)33(43)27-25-6-4-2)29-30-34-38(46)40(48)39(47)35(31-42)49-34/h32-35,37-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,35+,37-,38-,39-,40+/m0/s1
InChIKeyCANAGFCVTXRTOY-LIUKNZEZSA-N
XLogP7.00
TPSA159.71 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.07
LogP ≤ 57.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide?
The IUPAC name of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide (CID 11308537) is N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide.
What is the SMILES notation for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide?
The canonical SMILES for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC.
What is the InChIKey of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide?
The InChIKey is CANAGFCVTXRTOY-LIUKNZEZSA-N. The full InChI is InChI=1S/C40H79NO8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-36(44)41-32(37(45)33(43)27-25-6-4-2)29-30-34-38(46)40(48)39(47)35(31-42)49-34/h32-35,37-40,42-43,45-48H,3-31H2,1-2H3,(H,41,44)/t32-,33+,34+,35+,37-,38-,39-,40+/m0/s1.
What are the key properties of N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide?
N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide has a molecular weight of 702.07 g/mol, XLogP of 7.00, 33 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R)-4,5-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decan-3-yl]tetracosanamide is sourced from PubChem (CID 11308537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).