EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID5071256

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID5071256


InChI Key	BEGABRDNXCRDEU-UHFFFAOYSA-N
Smiles	O=C(O)C.O=C(N)CCN(CCC(=O)N)CCN(C(=O)CCCCCCCCCCCCCCCCC)CCNC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C46H91N5O4.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(54)49-37-40-51(42-41-50(38-35-43(47)52)39-36-44(48)53)46(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-42H2,1-2H3,(H2,47,52)(H2,48,53)(H,49,54);1H3,(H,3,4)

InChI Key

BEGABRDNXCRDEU-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C46H91N5O4.C2H4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(54)49-37-40-51(42-41-50(38-35-43(47)52)39-36-44(48)53)46(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4/h3-42H2,1-2H3,(H2,47,52)(H2,48,53)(H,49,54);1H3,(H,3,4)

Property Name	Value
Molecular Formula	C46H91N5O4
Molecular Weight	837.73
AlogP	13.54
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	44.0
Polar Surface Area	181.6
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C46H91N5O4

Molecular Weight

837.73

AlogP

13.54

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

44.0

Polar Surface Area

181.6

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	68214-52-8
NORMAN SUSDAT
PubChem	109774

Resources

Reference

CAS NUMBER

68214-52-8

NORMAN SUSDAT

PubChem

109774

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

Structure

Physicochemical Descriptors

Cross References