EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	HGLWYROWDXYWKC-UHFFFAOYSA-N
Smiles	O=C(OCC(COC(=O)C(C)CCCCCCCCCCCCC)(COC(=O)C(C)CCCCCCCCCCCCC)CC)C(C)CCCCCCCCCCCCC
InChI	InChI=1/C54H104O6/c1-8-12-15-18-21-24-27-30-33-36-39-42-48(5)51(55)58-45-54(11-4,46-59-52(56)49(6)43-40-37-34-31-28-25-22-19-16-13-9-2)47-60-53(57)50(7)44-41-38-35-32-29-26-23-20-17-14-10-3/h48-50H,8-47H2,1-7H3

InChI Key

HGLWYROWDXYWKC-UHFFFAOYSA-N

Smiles

O=C(OCC(COC(=O)C(C)CCCCCCCCCCCCC)(COC(=O)C(C)CCCCCCCCCCCCC)CC)C(C)CCCCCCCCCCCCC

InChI

InChI=1/C54H104O6/c1-8-12-15-18-21-24-27-30-33-36-39-42-48(5)51(55)58-45-54(11-4,46-59-52(56)49(6)43-40-37-34-31-28-25-22-19-16-13-9-2)47-60-53(57)50(7)44-41-38-35-32-29-26-23-20-17-14-10-3/h48-50H,8-47H2,1-7H3

Property Name	Value
Molecular Formula	C54H104O6
Molecular Weight	848.78
AlogP	17.02
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	46.0
Polar Surface Area	78.9
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C54H104O6

Molecular Weight

848.78

AlogP

17.02

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

46.0

Polar Surface Area

78.9

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	53896-07-4
NORMAN SUSDAT
PubChem	103856

Resources

Reference

CAS NUMBER

53896-07-4

NORMAN SUSDAT

PubChem

103856

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

2-ETHYL-2-[[(2-METHYL-1-OXOPENTADECYL)OXY]METHYL]PROPANE-1,3-DIYL BIS(2-METHYLPENTADECANOATE)

Structure

Physicochemical Descriptors

Cross References