EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O9643CJL3T

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O9643CJL3T


InChI Key	BGGBQBAMDUCKFN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(NC(=O)CN)C(N)=O)C(O)=O)C(O)=O
InChI	InChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)27(40)35-22(29(43)44)16-17-24(37)34-21(28(41)42)14-12-13-20(26(31)39)33-25(38)18-30/h19-22H,3-18,30H2,1-2H3,(H2,31,39)(H,32,36)(H,33,38)(H,34,37)(H,35,40)(H,41,42)(H,43,44)

InChI Key

BGGBQBAMDUCKFN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCC(NC(=O)CN)C(N)=O)C(O)=O)C(O)=O

InChI

InChI=1S/C29H52N6O9/c1-3-4-5-6-7-8-9-10-11-15-23(36)32-19(2)27(40)35-22(29(43)44)16-17-24(37)34-21(28(41)42)14-12-13-20(26(31)39)33-25(38)18-30/h19-22H,3-18,30H2,1-2H3,(H2,31,39)(H,32,36)(H,33,38)(H,34,37)(H,35,40)(H,41,42)(H,43,44)

Property Name	Value
Molecular Formula	C29H52N6O9
Molecular Weight	628.38
AlogP	4.84
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	9.0
Number of Rotational Bond	26.0
Polar Surface Area	275.06
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C29H52N6O9

Molecular Weight

628.38

AlogP

4.84

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

9.0

Number of Rotational Bond

26.0

Polar Surface Area

275.06

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	78512-63-7
NORMAN SUSDAT
FDA SRS	O9643CJL3T

Resources

Reference

CAS NUMBER

78512-63-7

NORMAN SUSDAT

FDA SRS

O9643CJL3T

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

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Structure

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