11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione

C64H119NO7 — CID 88660276

IUPAC11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione
SMILESCCCCCCCCCC(=O)C(CN)(C(=O)CCCCCCCCC)C(O)(C(=O)CCCCCCCCC)C(C(=O)CCCCCCCCC)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
InChIInChI=1S/C64H119NO7/c1-7-13-19-25-31-37-43-49-56(66)62(55-65,57(67)50-44-38-32-26-20-14-8-2)64(72,61(71)54-48-42-36-30-24-18-12-6)63(58(68)51-45-39-33-27-21-15-9-3,59(69)52-46-40-34-28-22-16-10-4)60(70)53-47-41-35-29-23-17-11-5/h72H,7-55,65H2,1-6H3
InChIKeyYXPGBQKGOVSDBZ-UHFFFAOYSA-N
MW1014.66 g/mol
LogP17.91
Rot. Bonds57

About 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione

11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione (PubChem CID 88660276) has the molecular formula C64H119NO7 and a molecular weight of 1014.66 g/mol. Its IUPAC name is 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione.

Molecular Properties

Compound Name11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione
PubChem CID88660276
Molecular FormulaC64H119NO7
Molecular Weight1014.66 g/mol
Exact Mass1013.90
IUPAC Name11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione
SMILESCCCCCCCCCC(=O)C(CN)(C(=O)CCCCCCCCC)C(O)(C(=O)CCCCCCCCC)C(C(=O)CCCCCCCCC)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC
InChIInChI=1S/C64H119NO7/c1-7-13-19-25-31-37-43-49-56(66)62(55-65,57(67)50-44-38-32-26-20-14-8-2)64(72,61(71)54-48-42-36-30-24-18-12-6)63(58(68)51-45-39-33-27-21-15-9-3,59(69)52-46-40-34-28-22-16-10-4)60(70)53-47-41-35-29-23-17-11-5/h72H,7-55,65H2,1-6H3
InChIKeyYXPGBQKGOVSDBZ-UHFFFAOYSA-N
XLogP17.91
TPSA148.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds57
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.66
LogP ≤ 517.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione with MolForge

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Related Compounds

1-amino-2-hydroxy-2-methyltetradecan-3-one
CID 141154227
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
3-(aminomethyl)-3-methylhexadecan-4-one
CID 116610959
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
19-(1-amino-2-hydroxypropan-2-yl)-19-methylheptatriacontane-18,20-dione;sulfuric acid
CID 175238520
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352

Frequently Asked Questions

What is the IUPAC name of 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione?
The IUPAC name of 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione (CID 88660276) is 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione.
What is the SMILES notation for 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione?
The canonical SMILES for 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione is CCCCCCCCCC(=O)C(CN)(C(=O)CCCCCCCCC)C(O)(C(=O)CCCCCCCCC)C(C(=O)CCCCCCCCC)(C(=O)CCCCCCCCC)C(=O)CCCCCCCCC.
What is the InChIKey of 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione?
The InChIKey is YXPGBQKGOVSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H119NO7/c1-7-13-19-25-31-37-43-49-56(66)62(55-65,57(67)50-44-38-32-26-20-14-8-2)64(72,61(71)54-48-42-36-30-24-18-12-6)63(58(68)51-45-39-33-27-21-15-9-3,59(69)52-46-40-34-28-22-16-10-4)60(70)53-47-41-35-29-23-17-11-5/h72H,7-55,65H2,1-6H3.
What are the key properties of 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione?
11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione has a molecular weight of 1014.66 g/mol, XLogP of 17.91, 57 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aminomethyl)-11,12,13,13-tetrakis(decanoyl)-12-hydroxytricosane-10,14-dione is sourced from PubChem (CID 88660276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).