EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70183935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70183935


InChI Key	CRAKAGLZBUZDON-XJKNBGGJSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC(CO)C(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCC)C(CO)OC(=O)CCCCCCCCCCCCCCCCC
InChI	InChI=1S/C78H150O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(81)85-71(69-79)77(87-75(83)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78(88-76(84)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72(70-80)86-74(82)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h71-72,77-80H,5-70H2,1-4H3/t71-,72-,77-,78+/m0/s1

InChI Key

CRAKAGLZBUZDON-XJKNBGGJSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC(CO)C(OC(=O)CCCCCCCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCCCCCCC)C(CO)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C78H150O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(81)85-71(69-79)77(87-75(83)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78(88-76(84)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72(70-80)86-74(82)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h71-72,77-80H,5-70H2,1-4H3/t71-,72-,77-,78+/m0/s1

Property Name	Value
Molecular Formula	C78H150O10
Molecular Weight	1247.12
AlogP	23.66
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	73.0
Polar Surface Area	145.66
Heavy Atoms	88.0

Property Name

Value

Molecular Formula

C78H150O10

Molecular Weight

1247.12

AlogP

23.66

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

73.0

Polar Surface Area

145.66

Heavy Atoms

88.0

Resources	Reference
CAS NUMBER	29780-99-2
NORMAN SUSDAT
PubChem	56842249
ChemSpider	21229655.0

Resources

Reference

CAS NUMBER

29780-99-2

NORMAN SUSDAT

PubChem

56842249

ChemSpider

21229655.0

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

2,3,4,5-TETRASTEAROYL-D-GLUCITOL

Structure

Physicochemical Descriptors

Cross References