3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide

C21H42N2O8 — CID 141333201

IUPAC3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide
SMILESCC(O)CC(O)CCC(O)CC(=O)NCCCNC(=O)CC(O)CCC(O)CC(C)O
InChIInChI=1S/C21H42N2O8/c1-14(24)10-16(26)4-6-18(28)12-20(30)22-8-3-9-23-21(31)13-19(29)7-5-17(27)11-15(2)25/h14-19,24-29H,3-13H2,1-2H3,(H,22,30)(H,23,31)
InChIKeyGZFKNDDTOXRMQR-UHFFFAOYSA-N
MW450.57 g/mol
LogP-1.07
Rot. Bonds18

About 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide

3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide (PubChem CID 141333201) has the molecular formula C21H42N2O8 and a molecular weight of 450.57 g/mol. Its IUPAC name is 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide.

Molecular Properties

Compound Name3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide
PubChem CID141333201
Molecular FormulaC21H42N2O8
Molecular Weight450.57 g/mol
Exact Mass450.29
IUPAC Name3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide
SMILESCC(O)CC(O)CCC(O)CC(=O)NCCCNC(=O)CC(O)CCC(O)CC(C)O
InChIInChI=1S/C21H42N2O8/c1-14(24)10-16(26)4-6-18(28)12-20(30)22-8-3-9-23-21(31)13-19(29)7-5-17(27)11-15(2)25/h14-19,24-29H,3-13H2,1-2H3,(H,22,30)(H,23,31)
InChIKeyGZFKNDDTOXRMQR-UHFFFAOYSA-N
XLogP-1.07
TPSA179.58 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 5-1.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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decane-2,4,7,9-tetrol
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CID 107300156
N-(3-aminopropyl)-3-methylbutanamide
CID 23588483
N-(4-hydroxypentyl)-3-methylpentanamide
CID 107300592
3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
N-(4-hydroxypentyl)propanamide
CID 107299540
5-hydroxy-N-[4-(5-hydroxyhexanoylamino)butyl]hexanamide
CID 101050420
N-(4-aminopentyl)-3,4,4-trimethylpentanamide
CID 106122483
N-(4-aminobutyl)-4-hydroxypentanamide
CID 79203295
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
3-amino-N-(5-hydroxy-4-methylpentyl)butanamide
CID 106161336

Frequently Asked Questions

What is the IUPAC name of 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide?
The IUPAC name of 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide (CID 141333201) is 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide.
What is the SMILES notation for 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide?
The canonical SMILES for 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide is CC(O)CC(O)CCC(O)CC(=O)NCCCNC(=O)CC(O)CCC(O)CC(C)O.
What is the InChIKey of 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide?
The InChIKey is GZFKNDDTOXRMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N2O8/c1-14(24)10-16(26)4-6-18(28)12-20(30)22-8-3-9-23-21(31)13-19(29)7-5-17(27)11-15(2)25/h14-19,24-29H,3-13H2,1-2H3,(H,22,30)(H,23,31).
What are the key properties of 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide?
3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide has a molecular weight of 450.57 g/mol, XLogP of -1.07, 18 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trihydroxy-N-[3-(3,6,8-trihydroxynonanoylamino)propyl]nonanamide is sourced from PubChem (CID 141333201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).