EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10188186

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10188186


InChI Key	ANTFEZADEMVYGA-DVEXYGBFSA-N
Smiles	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3ccccc3OC(=O)C)c(C)c(C)c2O1
InChI	InChI=1S/C38H56O5/c1-25(2)15-12-16-26(3)17-13-18-27(4)19-14-23-38(9)24-22-32-30(7)35(28(5)29(6)36(32)43-38)42-37(40)33-20-10-11-21-34(33)41-31(8)39/h10-11,20-21,25-27H,12-19,22-24H2,1-9H3/t26-,27-,38-/m1/s1

InChI Key

ANTFEZADEMVYGA-DVEXYGBFSA-N

Smiles

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3ccccc3OC(=O)C)c(C)c(C)c2O1

InChI

InChI=1S/C38H56O5/c1-25(2)15-12-16-26(3)17-13-18-27(4)19-14-23-38(9)24-22-32-30(7)35(28(5)29(6)36(32)43-38)42-37(40)33-20-10-11-21-34(33)41-31(8)39/h10-11,20-21,25-27H,12-19,22-24H2,1-9H3/t26-,27-,38-/m1/s1

Property Name	Value
Molecular Formula	C38H56O5
Molecular Weight	592.41
AlogP	10.28
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	15.0
Polar Surface Area	61.83
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C38H56O5

Molecular Weight

592.41

AlogP

10.28

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

15.0

Polar Surface Area

61.83

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	34617-32-8
NORMAN SUSDAT
PubChem	150772
ChemSpider	132886.0

Resources

Reference

CAS NUMBER

34617-32-8

NORMAN SUSDAT

PubChem

150772

ChemSpider

132886.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(2R-(2R(4R,8R*)))-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL 2-ACETOXYBENZOATE

Structure

Physicochemical Descriptors

Cross References

(2R-(2R*(4R*,8R*)))-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL 2-ACETOXYBENZOATE

Structure

Physicochemical Descriptors

Cross References

(2R-(2R(4R,8R*)))-3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-YL 2-ACETOXYBENZOATE