EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20906095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20906095


InChI Key	PGPNHSXRNWRZOB-UHFFFAOYSA-N
Smiles	OC(COCC(OCC1OC1)COCC(O)COCC(OCC2OC2)COCC3OC3)COCC(OCC4OC4)COCC(O)COCC5OC5
InChI	InChI=1/C33H58O18/c34-23(2-38-9-27(45-18-32-21-50-32)10-40-5-25(36)6-42-13-29-15-47-29)1-37-7-26(44-17-31-20-49-31)8-39-3-24(35)4-41-11-28(46-19-33-22-51-33)12-43-14-30-16-48-30/h23-36H,1-22H2

InChI Key

PGPNHSXRNWRZOB-UHFFFAOYSA-N

Smiles

OC(COCC(OCC1OC1)COCC(O)COCC(OCC2OC2)COCC3OC3)COCC(OCC4OC4)COCC(O)COCC5OC5

InChI

InChI=1/C33H58O18/c34-23(2-38-9-27(45-18-32-21-50-32)10-40-5-25(36)6-42-13-29-15-47-29)1-37-7-26(44-17-31-20-49-31)8-39-3-24(35)4-41-11-28(46-19-33-22-51-33)12-43-14-30-16-48-30/h23-36H,1-22H2

Property Name	Value
Molecular Formula	C33H58O18
Molecular Weight	742.36
AlogP	-2.67
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	37.0
Polar Surface Area	215.64
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C33H58O18

Molecular Weight

742.36

AlogP

-2.67

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

37.0

Polar Surface Area

215.64

Heavy Atoms

51.0

Resources	Reference
CAS NUMBER	101377-33-7
NORMAN SUSDAT
PubChem	113594

Resources

Reference

CAS NUMBER

101377-33-7

NORMAN SUSDAT

PubChem

113594

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

1,27-BIS(OXIRANYL)-8,16,24-TRIS(OXIRANYLMETHOXY)-2,6,10,14,18,22,26-HEPTAOXAHEPTACOSANE-4,12,20-TRIOL

Structure

Physicochemical Descriptors

Cross References