2,27-diamino-3,26-dihydroxyoctacosan-11-one

C28H58N2O3 — CID 101464218

IUPAC2,27-diamino-3,26-dihydroxyoctacosan-11-one
SMILESCC(N)C(O)CCCCCCCCCCCCCCC(=O)CCCCCCCC(O)C(C)N
InChIInChI=1S/C28H58N2O3/c1-24(29)27(32)22-18-14-10-8-6-4-3-5-7-9-12-16-20-26(31)21-17-13-11-15-19-23-28(33)25(2)30/h24-25,27-28,32-33H,3-23,29-30H2,1-2H3
InChIKeyYHQOIZYIMFAECD-UHFFFAOYSA-N
MW470.78 g/mol
LogP6.16
Rot. Bonds25

About 2,27-diamino-3,26-dihydroxyoctacosan-11-one

2,27-diamino-3,26-dihydroxyoctacosan-11-one (PubChem CID 101464218) has the molecular formula C28H58N2O3 and a molecular weight of 470.78 g/mol. Its IUPAC name is 2,27-diamino-3,26-dihydroxyoctacosan-11-one.

Molecular Properties

Compound Name2,27-diamino-3,26-dihydroxyoctacosan-11-one
PubChem CID101464218
Molecular FormulaC28H58N2O3
Molecular Weight470.78 g/mol
Exact Mass470.44
IUPAC Name2,27-diamino-3,26-dihydroxyoctacosan-11-one
SMILESCC(N)C(O)CCCCCCCCCCCCCCC(=O)CCCCCCCC(O)C(C)N
InChIInChI=1S/C28H58N2O3/c1-24(29)27(32)22-18-14-10-8-6-4-3-5-7-9-12-16-20-26(31)21-17-13-11-15-19-23-28(33)25(2)30/h24-25,27-28,32-33H,3-23,29-30H2,1-2H3
InChIKeyYHQOIZYIMFAECD-UHFFFAOYSA-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'}

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Related Compounds

(2R,3R,26R,27R)-2,27-diamino-3,26-dihydroxyoctacosan-12-one
CID 102461950
(2S,3S)-2-aminoundecan-3-ol
CID 132514193
2-aminotetradecan-3-ol
CID 10198494
2,16-dimethylheptadecan-6-one
CID 158111781
(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
CID 24763569
1,10,11-trihydroxynonadecan-2-one
CID 154932134
35-methylhexatriacontan-18-one
CID 154265958
(10R,11R)-10,11-dihydroxydodecanoic acid
CID 91394357
10,10-diaminodecan-5-one
CID 87142350
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
14-methylpentadecane-2,8-dione
CID 159096890
2,10-dihydroxyundecan-6-one
CID 56979503

Frequently Asked Questions

What is the IUPAC name of 2,27-diamino-3,26-dihydroxyoctacosan-11-one?
The IUPAC name of 2,27-diamino-3,26-dihydroxyoctacosan-11-one (CID 101464218) is 2,27-diamino-3,26-dihydroxyoctacosan-11-one.
What is the SMILES notation for 2,27-diamino-3,26-dihydroxyoctacosan-11-one?
The canonical SMILES for 2,27-diamino-3,26-dihydroxyoctacosan-11-one is CC(N)C(O)CCCCCCCCCCCCCCC(=O)CCCCCCCC(O)C(C)N.
What is the InChIKey of 2,27-diamino-3,26-dihydroxyoctacosan-11-one?
The InChIKey is YHQOIZYIMFAECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2O3/c1-24(29)27(32)22-18-14-10-8-6-4-3-5-7-9-12-16-20-26(31)21-17-13-11-15-19-23-28(33)25(2)30/h24-25,27-28,32-33H,3-23,29-30H2,1-2H3.
What are the key properties of 2,27-diamino-3,26-dihydroxyoctacosan-11-one?
2,27-diamino-3,26-dihydroxyoctacosan-11-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 2,27-diamino-3,26-dihydroxyoctacosan-11-one is sourced from PubChem (CID 101464218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).