EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	65DD690W0C

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

65DD690W0C


InChI Key	MIZMDSVSLSIMSC-UHFFFAOYSA-N
Smiles	CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C
InChI	InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3

InChI Key

MIZMDSVSLSIMSC-UHFFFAOYSA-N

Smiles

CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C(=O)C(OC(=O)C(C(C)C)N(C)C1=O)C(C)C)C(C)C

InChI

InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3

Property Name	Value
Molecular Formula	C33H57N3O9
Molecular Weight	639.41
AlogP	3.15
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	139.83
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C33H57N3O9

Molecular Weight

639.41

AlogP

3.15

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

139.83

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	1393-87-9
NORMAN SUSDAT
FDA SRS	65DD690W0C
PubChem	3227
ChemSpider	144430.0

Resources

Reference

CAS NUMBER

1393-87-9

NORMAN SUSDAT

FDA SRS

65DD690W0C

PubChem

3227

ChemSpider

144430.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

FUSAFUNGINE

Structure

Physicochemical Descriptors

Cross References