EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	053VA4B06Y
EPA CompTox	DTXSID701023454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

053VA4B06Y

EPA CompTox

DTXSID701023454


InChI Key	NVBREHSOJSEKBQ-UHFFFAOYSA-N
Smiles	CCC(=O)OC1C=C/C=CCC(C)OC(=O)CC(OC(C)=O)C(OC)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(C2O)N(C)C)C(CC=O)CC1C
InChI	InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3

InChI Key

NVBREHSOJSEKBQ-UHFFFAOYSA-N

Smiles

CCC(=O)OC1C=C/C=CCC(C)OC(=O)CC(OC(C)=O)C(OC)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(C2O)N(C)C)C(CC=O)CC1C

InChI

InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3

Property Name	Value
Molecular Formula	C45H73N1O16
Molecular Weight	883.49
AlogP	3.97
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	212.12
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C45H73N1O16

Molecular Weight

883.49

AlogP

3.97

Hydrogen Bond Acceptor

17.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

212.12

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	40922-77-8
NORMAN SUSDAT
FDA SRS	053VA4B06Y

Resources

Reference

CAS NUMBER

40922-77-8

NORMAN SUSDAT

FDA SRS

053VA4B06Y

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

LEUCOMYCIN V, 3-ACETATE 4B-(3-METHYLBUTANOATE) 9-PROPANOATE

Structure

Physicochemical Descriptors

Cross References