EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID0071257

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID0071257


InChI Key	QZTKVNZEYYUVGL-UHFFFAOYSA-N
Smiles	O=C(O)C.O=C(N)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C61H120N4O4.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-59(67)63-53-55-65(61(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-56-64(54-52-58(62)66)60(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2(3)4/h4-57H2,1-3H3,(H2,62,66)(H,63,67);1H3,(H,3,4)

InChI Key

QZTKVNZEYYUVGL-UHFFFAOYSA-N

Smiles

O=C(O)C.O=C(N)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C61H120N4O4.C2H4O2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-59(67)63-53-55-65(61(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-56-64(54-52-58(62)66)60(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-2(3)4/h4-57H2,1-3H3,(H2,62,66)(H,63,67);1H3,(H,3,4)

Property Name	Value
Molecular Formula	C61H120N4O4
Molecular Weight	1032.95
AlogP	19.4
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	57.0
Polar Surface Area	154.59
Heavy Atoms	73.0

Property Name

Value

Molecular Formula

C61H120N4O4

Molecular Weight

1032.95

AlogP

19.4

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

57.0

Polar Surface Area

154.59

Heavy Atoms

73.0

Resources	Reference
CAS NUMBER	68214-54-0
NORMAN SUSDAT
PubChem	176325

Resources

Reference

CAS NUMBER

68214-54-0

NORMAN SUSDAT

PubChem

176325

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

N-[2-[(3-AMINO-3-OXOPROPYL)STEAROYLAMINO]ETHYL]-N-[2-(STEAROYLAMINO)ETHYL]STEARAMIDE MONOACETATE

Structure

Physicochemical Descriptors

Cross References