EcoDrugPlus


Status
Molecule Category	Free-form
UNII	R60DZX1E2N

Status

Molecule Category

Free-form

UNII


InChI Key	MNOMBFWMICHMKG-MGYWSNOQSA-N
Smiles	CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C
InChI	InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1

InChI Key

MNOMBFWMICHMKG-MGYWSNOQSA-N

Smiles

CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C

InChI

InChI=1S/C40H66N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h12-13,16-17,19,28-34,36-37,43-44,47-48H,7-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+/t28-,29+,31+,32-,33+,34-,36+,37+,39-,40+/m0/s1

Property Name	Value
Molecular Formula	C40H66N2O9
Molecular Weight	718.97
AlogP	5.05
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	152.53
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	51.0

Property Name

Value

Molecular Formula

C40H66N2O9

Molecular Weight

718.97

AlogP

5.05

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

152.53

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

51.0

Resources	Reference
ChEMBL	CHEMBL4297278
DrugBank	DB12508
FDA SRS	R60DZX1E2N
PDB	9B0
PubChem	16202132
SureChEMBL	SCHEMBL3624011
ZINC	ZINC000096179269

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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

E7107

Structure

Physicochemical Descriptors

Cross References