(2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one

C28H58N2O3 — CID 102461950

IUPAC(2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one
SMILESC[C@@H](N)[C@H](O)CCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](O)[C@@H](C)N
InChIInChI=1S/C28H58N2O3/c1-24(29)27(32)22-18-14-9-7-5-3-4-6-8-12-16-20-26(31)21-17-13-10-11-15-19-23-28(33)25(2)30/h24-25,27-28,32-33H,3-23,29-30H2,1-2H3/t24-,25-,27-,28-/m1/s1
InChIKeyYTXGQXZFIIRYCO-CDRKEARJSA-N
MW470.78 g/mol
LogP6.16
Rot. Bonds25

About (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one

(2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one (PubChem CID 102461950) has the molecular formula C28H58N2O3 and a molecular weight of 470.78 g/mol. Its IUPAC name is (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one.

Molecular Properties

Compound Name(2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one
PubChem CID102461950
Molecular FormulaC28H58N2O3
Molecular Weight470.78 g/mol
Exact Mass470.44
IUPAC Name(2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one
SMILESC[C@@H](N)[C@H](O)CCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](O)[C@@H](C)N
InChIInChI=1S/C28H58N2O3/c1-24(29)27(32)22-18-14-9-7-5-3-4-6-8-12-16-20-26(31)21-17-13-10-11-15-19-23-28(33)25(2)30/h24-25,27-28,32-33H,3-23,29-30H2,1-2H3/t24-,25-,27-,28-/m1/s1
InChIKeyYTXGQXZFIIRYCO-CDRKEARJSA-N
XLogP6.16
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one with MolForge

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Related Compounds

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(2R,3R,27R,28R)-2,28-diamino-3-hydroxy-27-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosan-12-one
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1,10,11-trihydroxynonadecan-2-one
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10,10-diaminodecan-5-one
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CID 56979503

Frequently Asked Questions

What is the IUPAC name of (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one?
The IUPAC name of (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one (CID 102461950) is (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one.
What is the SMILES notation for (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one?
The canonical SMILES for (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one is C[C@@H](N)[C@H](O)CCCCCCCCCCCCCC(=O)CCCCCCCC[C@@H](O)[C@@H](C)N.
What is the InChIKey of (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one?
The InChIKey is YTXGQXZFIIRYCO-CDRKEARJSA-N. The full InChI is InChI=1S/C28H58N2O3/c1-24(29)27(32)22-18-14-9-7-5-3-4-6-8-12-16-20-26(31)21-17-13-10-11-15-19-23-28(33)25(2)30/h24-25,27-28,32-33H,3-23,29-30H2,1-2H3/t24-,25-,27-,28-/m1/s1.
What are the key properties of (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one?
(2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one has a molecular weight of 470.78 g/mol, XLogP of 6.16, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one is sourced from PubChem (CID 102461950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).