18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid

C30H56N2O6 — CID 123488781

IUPAC18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid
SMILESCC[C@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CC(CO)C(N)=O
InChIInChI=1S/C30H56N2O6/c1-2-25(27(34)23-26(24-33)30(31)38)19-17-18-22-32-28(35)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-29(36)37/h25-26,33H,2-24H2,1H3,(H2,31,38)(H,32,35)(H,36,37)/t25-,26?/m1/s1
InChIKeyYBRLWXKSUFPTDY-DCWQJPKNSA-N
MW540.79 g/mol
LogP5.68
Rot. Bonds28

About 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid

18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid (PubChem CID 123488781) has the molecular formula C30H56N2O6 and a molecular weight of 540.79 g/mol. Its IUPAC name is 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid
PubChem CID123488781
Molecular FormulaC30H56N2O6
Molecular Weight540.79 g/mol
Exact Mass540.41
IUPAC Name18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid
SMILESCC[C@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CC(CO)C(N)=O
InChIInChI=1S/C30H56N2O6/c1-2-25(27(34)23-26(24-33)30(31)38)19-17-18-22-32-28(35)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-29(36)37/h25-26,33H,2-24H2,1H3,(H2,31,38)(H,32,35)(H,36,37)/t25-,26?/m1/s1
InChIKeyYBRLWXKSUFPTDY-DCWQJPKNSA-N
XLogP5.68
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid with MolForge

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Related Compounds

14-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-14-oxotetradecanoic acid
CID 123875008
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
12-amino-2-[4-(3-carboxypropanoylamino)butyl]-8-methyl-5-[4-(nonanoylamino)butyl]-4,7-dioxododecanoic acid
CID 158040348
11-(dodecanoylamino)undecanoic acid
CID 4163254
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
24-[[(5S)-5-amino-5-carboxypentyl]amino]-24-oxotetracosanoic acid
CID 102018934
20-[[(5S)-5-amino-5-carboxypentyl]amino]-20-oxoicosanoic acid
CID 123299935
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
2-[2-(octadecanoylamino)ethyl]decanediamide
CID 150830211

Frequently Asked Questions

What is the IUPAC name of 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid (CID 123488781) is 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid is CC[C@H](CCCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)CC(CO)C(N)=O.
What is the InChIKey of 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid?
The InChIKey is YBRLWXKSUFPTDY-DCWQJPKNSA-N. The full InChI is InChI=1S/C30H56N2O6/c1-2-25(27(34)23-26(24-33)30(31)38)19-17-18-22-32-28(35)20-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21-29(36)37/h25-26,33H,2-24H2,1H3,(H2,31,38)(H,32,35)(H,36,37)/t25-,26?/m1/s1.
What are the key properties of 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid?
18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid has a molecular weight of 540.79 g/mol, XLogP of 5.68, 28 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(5R,8S)-9-amino-5-ethyl-8-(hydroxymethyl)-6,9-dioxononyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123488781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).